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

• ChemBase编号: 339603
• 分子式: C27H28ClF2N3O
• 平均质量: 483.9805264
• 单一同位素质量: 483.18889665
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(F)ccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cccc(c1)F
• InChI: InChI=1S/C27H28ClF2N3O/c28-22-8-3-6-20(13-22)17-33-18-24(32-16-19-5-4-9-23(29)14-19)15-26(33)27(34)31-12-11-21-7-1-2-10-25(21)30/h1-10,13-14,24,26,32H,11-12,15-18H2,(H,31,34)/t24-,26-/m0/s1
• InChIKey: KHALZAPLBAKHSY-AHWVRZQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.846615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1654224
• LogD (pH = 7.4): 3.6293588
• Log P: 5.23217
• 摩尔折射率: 131.6583 cm^3
• 极化性: 50.79113 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.83
• LOG S: -5.53
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9