(2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(6-methylpyridin-2-yl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 407712
• 分子式: C27H30ClFN4O
• 平均质量: 481.0047032
• 单一同位素质量: 480.2092175
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1nc(ccc1)C)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cccc(n1)C
• InChI: InChI=1S/C27H30ClFN4O/c1-19-6-4-10-23(32-19)16-31-24-15-26(33(18-24)17-20-7-5-9-22(28)14-20)27(34)30-13-12-21-8-2-3-11-25(21)29/h2-11,14,24,26,31H,12-13,15-18H2,1H3,(H,30,34)/t24-,26-/m0/s1
• InChIKey: FYGGDTPGGQCBRE-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-{[(6-methylpyridin-2-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(6-methylpyridin-2-yl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-4-{[(6-methyl-2-pyridinyl)methyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.182428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5583718
• LogD (pH = 7.4): 3.306105
• Log P: 4.0846376
• 摩尔折射率: 133.3543 cm^3
• 极化性: 51.99581 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 4.69
• LOG S: -5.36
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 9