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

• ChemBase编号: 511228
• 分子式: C23H29ClFN3O
• 平均质量: 417.9472632
• 单一同位素质量: 417.19831846
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1c(Cl)cccc1)C(C)C
• Canonical SMILES: CC(N1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1ccccc1Cl)C
• InChI: InChI=1S/C23H29ClFN3O/c1-16(2)28-15-19(27-14-18-8-3-5-9-20(18)24)13-22(28)23(29)26-12-11-17-7-4-6-10-21(17)25/h3-10,16,19,22,27H,11-15H2,1-2H3,(H,26,29)/t19-,22+/m1/s1
• InChIKey: BUXWZGMQFDVHAB-KNQAVFIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.400629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1045463
• LogD (pH = 7.4): 2.9643848
• Log P: 4.138378
• 摩尔折射率: 115.9967 cm^3
• 极化性: 45.2252 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 4.87
• LOG S: -3.96
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7