(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 505540
• 分子式: C23H28F3N3O2
• 平均质量: 435.4825296
• 单一同位素质量: 435.21336181
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)Cc1ccccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H28F3N3O2/c1-31-12-11-27-22(30)21-13-19(16-29(21)15-17-7-3-2-4-8-17)28-14-18-9-5-6-10-20(18)23(24,25)26/h2-10,19,21,28H,11-16H2,1H3,(H,27,30)/t19-,21-/m0/s1
• InChIKey: QNKPOMZWXJXIBT-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.033007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.018394075
• LogD (pH = 7.4): 1.5103562
• Log P: 3.1604602
• 摩尔折射率: 114.0703 cm^3
• 极化性: 43.527393 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.92
• LOG S: -2.89
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8