C20H21NO4 1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-(hydroxymethyl)-, 9H- fluoren-9-ylmethyl ester, (2S,4R)- (9CI, ACI)
| Properti Fisik Kunci | Nilai | kahanan |
| Bobot Molekul | 339.39 | - |
| Titik didih (diprediksi) | 549,8±40,0 °C | Pencet: 760 Torr |
| Kapadhetan (Prediksi) | 1,318±0,06 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr |
| pKa (Prediksi) | 14,53±0,40 | Suhu Paling Asam: 25 °C |
SENYUMAN Canonical O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4CO
Isomerik SMILES C(OC(=O)N1[C@H](CO)C[C@@H](O)C1)C2C=3C(C=4C2=CC=CC4)=CC=CC3
IngChI
InChI=1S/C20H21NO4/c22-11-13-9-14(23)10-21(13)20(24)25-12-19- 17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,13-14,19,22-23H,9-12
H2/t13-,14+/m0/s1
Kunci Inchi
SCXXARDQPGZAJU-UONOGXRCSA-N
3 Jeneng Liyane kanggo Zat iki
Asam 1-Pyrrolidinecarboxylic, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluoren-9-ylmethyl ester, (2S-trans)- (ZCI); 9H-Fluoren-9-ylmethyl (2S, 4R) -4-hydroxy-2-(hydroxymethyl)-1-pyrrolidinecarboxylate (ACI); (3R,5S)-N-Fmoc-3-Hydroxypyrrolidine-5-Methanol
| Properti kasedhiya |
| biologi |
| Kimia |
| Kapadhetan |
| Lipinski |
| Struktur Gegandhengan |
| Thermal |
biologi
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 49.6 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 49.6 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 49.6 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 49.6 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 49.6 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 49.6 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 49.6 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 49.6 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 49.6 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 49.6 | 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 | 569 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 10; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| logD | 2.53 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 2,534±0,636 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 0,078 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,078 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,078 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,078 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,078 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,078 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,078 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,078 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,078 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,078 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,078 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,078 g/L | Banyu Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 2,3 x 10-4 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,3 x 10-4 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,3 x 10-4 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,3 x 10-4 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,3 x 10-4 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,3 x 10-4 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,3 x 10-4 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,3 x 10-4 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,3 x 10-4 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Kelarutan molar | 2,3 x 10-4 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,3 x 10-4 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,3 x 10-4 mol/L | Banyu Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 339.39 | ||
| pKa | 14,53±0,40 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | -3.10±0.60 | Suhu Paling Dasar: 25 °C | (1) ACD |
| Tekanan uap | 6,35 x 10-13 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 | 1,318±0,06 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
| Volume Molar | 257,3 ± 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 | 6 | (1) ACD | |
| H. Akseptor | 5 | (1) ACD | |
| H. Donor | 2 | (1) ACD | |
| H Jumlah Donor / Akseptor | 7 | (1) ACD | |
| logP | 2,534±0,636 | Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 339.39 |
(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 | 70,0 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 | 549,8±40,0 °C | Pencet: 760 Torr | (1) ACD |
| Entalpi Penguapan | 87,32±3,0 kJ/mol | Pencet: 760 Torr | (1) ACD |
| Titik Flash | 286,3±27,3 °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
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![C38H49NO7 1- Asam pyrrolidinedodecanoic, 2- [[bis(4-methoxyphenyl)fenyl ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)](https://cdn.globalso.com/nvchem/C38H49NO7-1-Pyrrolidinedodecanoic-acid-300x300.jpg)
![C30H28N2O7 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pirimidin-6-siji, 2-[[bis(4-metoksi fenil)fenilmetoksi]metil]-2,3,3a ,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo-300x300.jpg)