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

• ChemBase编号: 713528
• 分子式: C26H28ClFN4O
• 平均质量: 466.9781232
• 单一同位素质量: 466.19356744
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cnccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cccnc1
• InChI: InChI=1S/C26H28ClFN4O/c27-22-8-3-5-19(13-22)17-32-18-23(31-16-20-6-4-11-29-15-20)14-25(32)26(33)30-12-10-21-7-1-2-9-24(21)28/h1-9,11,13,15,23,25,31H,10,12,14,16-18H2,(H,30,33)/t23-,25-/m0/s1
• InChIKey: WGKAJQDOWSEPJP-ZCYQVOJMSA-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-[(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-[(pyridin-3-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-4-[(3-pyridinylmethyl)amino]-L-prolinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 2
• Log P: 4.19
• LOG S: -4.51

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.206582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8698791
• LogD (pH = 7.4): 2.4245567
• Log P: 3.8717957
• 摩尔折射率: 129.285 cm^3
• 极化性: 50.23048 Å^3
• 极化表面积: 57.26 Å^2