(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 707023
• 分子式: C32H32ClN3O3
• 平均质量: 542.06778
• 单一同位素质量: 541.21321958
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c2c(ccc1)cccc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1cccc2c1cccc2
• InChI: InChI=1S/C32H32ClN3O3/c33-26-11-8-23(9-12-26)19-36-20-27(35-18-25-6-3-5-24-4-1-2-7-28(24)25)17-29(36)32(37)34-15-14-22-10-13-30-31(16-22)39-21-38-30/h1-13,16,27,29,35H,14-15,17-21H2,(H,34,37)/t27-,29-/m0/s1
• InChIKey: YUNQXHKJKOIGGQ-YTMVLYRLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorobenzyl)-4-[(1-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.734488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3621354
• LogD (pH = 7.4): 3.447906
• Log P: 5.5594764
• 摩尔折射率: 153.4426 cm^3
• 极化性: 61.463516 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.29
• LOG S: -5.22
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9