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

• ChemBase编号: 553005
• 分子式: C24H30ClN3O3
• 平均质量: 443.9663
• 单一同位素质量: 443.19756952
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1ccc(Cl)cc1)C(C)C
• Canonical SMILES: Clc1ccc(cc1)CN[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C24H30ClN3O3/c1-16(2)28-14-20(27-13-18-3-6-19(25)7-4-18)12-21(28)24(29)26-10-9-17-5-8-22-23(11-17)31-15-30-22/h3-8,11,16,20-21,27H,9-10,12-15H2,1-2H3,(H,26,29)/t20-,21+/m1/s1
• InChIKey: VBWRSJAMZNKIRO-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(4-chlorophenyl)methyl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(4-chlorophenyl)methyl]amino}-1-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(4-chlorobenzyl)amino]-1-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.965208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28710464
• LogD (pH = 7.4): 1.8796524
• Log P: 3.6189096
• 摩尔折射率: 121.5472 cm^3
• 极化性: 48.034798 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.29
• LOG S: -3.49
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7