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

• ChemBase编号: 560076
• 分子式: C32H39ClN4O3
• 平均质量: 563.13006
• 单一同位素质量: 562.27106881
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1ccc(N(CC)CC)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1ccc(cc1)Cl)CC
• InChI: InChI=1S/C32H39ClN4O3/c1-3-36(4-2)28-12-7-24(8-13-28)19-35-27-18-29(37(21-27)20-25-5-10-26(33)11-6-25)32(38)34-16-15-23-9-14-30-31(17-23)40-22-39-30/h5-14,17,27,29,35H,3-4,15-16,18-22H2,1-2H3,(H,34,38)/t27-,29-/m0/s1
• InChIKey: APIOAAYCNLGMHV-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-({[4-(diethylamino)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-({[4-(diethylamino)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorobenzyl)-4-{[4-(diethylamino)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.709739
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.997476
• LogD (pH = 7.4): 3.436736
• Log P: 5.3916593
• 摩尔折射率: 160.9182 cm^3
• 极化性: 62.44751 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.33
• LOG S: -5.82
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 9