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

• ChemBase编号: 554241
• 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)NCc1c(C(F)(F)F)cccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccccc1C(F)(F)F)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H29ClF3N3O3/c30-22-6-3-4-20(12-22)16-36-17-23(35-15-21-5-1-2-7-24(21)29(31,32)33)14-25(36)28(37)34-11-10-19-8-9-26-27(13-19)39-18-38-26/h1-9,12-13,23,25,35H,10-11,14-18H2,(H,34,37)/t23-,25-/m0/s1
• InChIKey: XRJWPHHVPZGBOZ-ZCYQVOJMSA-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-[(3-chlorophenyl)methyl]-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(3-chlorobenzyl)-4-{[2-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.434309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3646486
• LogD (pH = 7.4): 3.8014984
• Log P: 5.4478483
• 摩尔折射率: 142.9661 cm^3
• 极化性: 54.949787 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: -4.85
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9