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

• ChemBase编号: 864029
• 分子式: C25H26F3N3O
• 平均质量: 441.4886496
• 单一同位素质量: 441.20279713
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H26F3N3O/c1-29-24(32)23-13-20(30-14-18-8-3-5-12-22(18)25(26,27)28)16-31(23)15-19-10-6-9-17-7-2-4-11-21(17)19/h2-12,20,23,30H,13-16H2,1H3,(H,29,32)/t20-,23-/m0/s1
• InChIKey: IQGGREPBNQGWAN-REWPJTCUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.86427593
• LogD (pH = 7.4): 2.5306478
• Log P: 4.1969123
• 摩尔折射率: 119.477 cm^3
• 极化性: 46.572697 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.79
• LOG S: -3.63
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6