(2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,6-difluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 663321
• 分子式: C25H25ClF2N4O
• 平均质量: 470.9420064
• 单一同位素质量: 470.16849556
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(F)cccc1F)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1c(F)cccc1F
• InChI: InChI=1S/C25H25ClF2N4O/c26-19-8-6-17(7-9-19)15-32-16-20(30-14-21-22(27)4-1-5-23(21)28)11-24(32)25(33)31-13-18-3-2-10-29-12-18/h1-10,12,20,24,30H,11,13-16H2,(H,31,33)/t20-,24-/m0/s1
• InChIKey: DDPKJSICAPZKSG-RDPSFJRHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,6-difluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(2,6-difluorophenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(4-chlorobenzyl)-4-[(2,6-difluorobenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.414529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2968478
• LogD (pH = 7.4): 3.1020286
• Log P: 3.7258365
• 摩尔折射率: 124.7464 cm^3
• 极化性: 48.07158 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 4.12
• LOG S: -4.28
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8