(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 617745
• 分子式: C29H29ClF3N3O3
• 平均质量: 560.0070696
• 单一同位素质量: 559.18495414
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1cc(C(F)(F)F)ccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C29H29ClF3N3O3/c30-23-7-4-20(5-8-23)16-36-17-24(35-15-21-2-1-3-22(12-21)29(31,32)33)14-25(36)28(37)34-11-10-19-6-9-26-27(13-19)39-18-38-26/h1-9,12-13,24-25,35H,10-11,14-18H2,(H,34,37)/t24-,25-/m0/s1
• InChIKey: WYFQEWCMLOHOKT-DQEYMECFSA-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-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorobenzyl)-4-{[3-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.805384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3490272
• LogD (pH = 7.4): 3.75455
• Log P: 5.4478483
• 摩尔折射率: 142.9661 cm^3
• 极化性: 54.949196 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.99
• LOG S: -5.91
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9