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

• ChemBase编号: 418039
• 分子式: C26H26ClF3N4O
• 平均质量: 502.9590496
• 单一同位素质量: 502.17472381
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H26ClF3N4O/c27-21-8-3-5-18(11-21)16-34-17-22(32-15-20-7-1-2-9-23(20)26(28,29)30)12-24(34)25(35)33-14-19-6-4-10-31-13-19/h1-11,13,22,24,32H,12,14-17H2,(H,33,35)/t22-,24-/m0/s1
• InChIKey: CAYCZYZJGTYCKQ-UPVQGACJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.254796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.166436
• LogD (pH = 7.4): 2.6711497
• Log P: 4.318281
• 摩尔折射率: 130.2873 cm^3
• 极化性: 49.712326 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.72
• LOG S: -4.2
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8