![C38H49NO7 1- Asam pyrrolidinedodecanoic, 2- [[bis(4-methoxyphenyl)fenyl ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C38H49NO7 1- Asam Pyrrolidinedodecanoic, 2- [[bis(4-metoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI) Gambar Unggulan](https://cdn.globalso.com/nvchem/C38H49NO7-1-Pyrrolidinedodecanoic-acid.jpg)
C38H49NO7 1- Asam pyrrolidinedodecanoic, 2- [[bis(4-methoxyphenyl)fenyl ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)
| Properti Fisik Kunci | Nilai | kahanan |
| Bobot Molekul | 631.80 | - |
| Titik didih (diprediksi) | 779,4±60,0 °C | Pencet: 760 Torr |
| Kapadhetan (Prediksi) | 1,154±0,06 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr |
| pKa (Prediksi) | 4.78±0.10 | Suhu Paling Asam: 25 °C |
SENYUMAN Kanonik O=C(O)CCCCCCCCCC(=O)N1CC(O)CC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4
Isomerik SMILES C(OC[C@H]1N(C(CCCCCCCCCCC(O)=O)=O)C[C@H](O)C1)(C2=CC=C(OC)C=C2)(C3=CC=C(OC)C=C3)C4=CC=CC=C4
IngChI
InChI=1S/C38H49NO7/c1-44-34-22-18-30(19-23-34)38(29-14-10-9-1 1-15-29,31-20-24-35(45-2)25-21-31)46-28-32-26-33(40)27-39(32) 36(41)16-12-7-5-3-4-6-8-13-17-37(42)43/h9-11,14-15,18-25,32- 33,40H,3-8,12-13,16-17,26-28H2,1-2H3,(H,42,43)/t32-,33+/m0/s1
Kunci Inchi
CEYLTMDXADTBEL-JHOUSYSJSA-N
1 Jeneng Liyane kanggo Zat iki
(2S,4R)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]metil]-4-hydroxy-λ-oxo-1-pyrrolidinedodecanoic acid (ACI)
| Properti kasedhiya |
| biologi |
| Kimia |
| Kapadhetan |
| Lipinski |
| Struktur Gegandhengan |
| Thermal |
biologi
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 2,46 x 105 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 2,46 x 105 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 2,42 x 105 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 2.11 x 105 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 92400 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 14000 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1510 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 192 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 58.6 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 45.3 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Properti | Nilai | kahanan | Sumber |
| Koc | 2,52 x 105 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 2,51 x 105 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 2,47 x 105 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 2.16 x 105 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 94500 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 14300 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 1550 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 196 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 59.9 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 46.3 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 7.40 | pH 1; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| logD | 7.40 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 7.39 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 7.33 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 6.97 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 6.15 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 5.19 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 4.29 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 3.77 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 3.66 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 7,397±0,598 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 1,3 x 10-4 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,3 x 10-4 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,3 x 10-4 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,3 x 10-4 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,5 x 10-4 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 3,5 x 10-4 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 2,3 x 10-3 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,021 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,17 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,55 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,69 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,3 x 10-3 g/L | Banyu Unbuffered pH 5,73; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 2,1 x 10-7 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,1 x 10-7 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,1 x 10-7 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,1 x 10-7 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,4 x 10-7 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 5,5 x 10-7 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,6 x 10-6 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 3,4 x 10-5 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,7 x 10-4 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 8,7 x 10-4 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Kelarutan molar | 1,1 x 10-3 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,1 x 10-6 mol/L | Banyu Unbuffered pH 5,73; Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 631.80 | ||
| pKa | 4.78±0.10 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | -2.31±0.60 | Suhu Paling Dasar: 25 °C | (1) ACD |
| Tekanan uap | 1,42 x 10-25 Torr | Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kapadhetan
| Properti | Nilai | kahanan | Sumber |
| Kapadhetan | 1,154±0,06 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
| Volume Molar | 547,3 ± 3,0 cm3 / mol | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Properti | Nilai | kahanan | Sumber |
| Obligasi sing bisa diputer kanthi bebas | 20 | (1) ACD | |
| H. Akseptor | 8 | (1) ACD | |
| H. Donor | 2 | (1) ACD | |
| H Jumlah Donor / Akseptor | 10 | (1) ACD | |
| logP | 7,397±0,598 | Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 631.80 |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struktur Gegandhengan
| Properti | Nilai | kahanan | Sumber |
| Area lumahing kutub | 106 A2 | (1) ACD | |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Properti | Nilai | kahanan | Sumber |
| Titik didih | 779,4±60,0 °C | Pencet: 760 Torr | (1) ACD |
| Entalpi Penguapan | 118,97±3,0 kJ/mol | Pencet: 760 Torr | (1) ACD |
| Titik Flash | 425,2±32,9 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra kasedhiya
1H NMR
13C NMR
![L-Ornithinamide, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302](https://cdn.globalso.com/nvchem/L-Ornithinamide-300x300.jpg)
![C50H58N7O9P Adenosin, N-benzoil-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ – O-(2-metoksietil)-, 3′ – [2-sianoetil N,N-bis(1-metiletil) fosforamidit] (ACI)](https://cdn.globalso.com/nvchem/C50H58N7O9P-Adenosine-300x300.png)
![C21H21N3O6 Timidin, α – [(1-naftalenylmetil)amino]- α -oxo- (ACI)](https://cdn.globalso.com/nvchem/C21H21N3O6-Thymidine-300x300.png)
![C50H60N5O10P Sitidin, N-benzoil-5′ -O- [bis(4-metoksifenil)fenilmetil]-2′ -O- (2-metoksietil)- 5-metil-, 3′ – [2-sianoetil N,N-bis(1-metiletil) fosforamidit] (ACI)](https://cdn.globalso.com/nvchem/C50H60N5O10P-Cytidine-300x300.png)
