(2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 596791
• 分子式: C24H31ClFN3O
• 平均质量: 431.9738432
• 单一同位素质量: 431.21396853
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(Cl)ccc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cccc(c1)Cl)C
• InChI: InChI=1S/C24H31ClFN3O/c1-17(2)15-29-16-21(28-14-18-6-5-8-20(25)12-18)13-23(29)24(30)27-11-10-19-7-3-4-9-22(19)26/h3-9,12,17,21,23,28H,10-11,13-16H2,1-2H3,(H,27,30)/t21-,23-/m0/s1
• InChIKey: WOMIUXSMDMLPIK-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(3-chlorophenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3-chlorobenzyl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-isobutyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.452691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1452546
• LogD (pH = 7.4): 2.886524
• Log P: 4.609298
• 摩尔折射率: 120.5735 cm^3
• 极化性: 47.06173 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.49
• LOG S: -4.67
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8