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

• ChemBase编号: 595720
• 分子式: C26H28F3N3O
• 平均质量: 455.5152296
• 单一同位素质量: 455.21844719
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1c(C(F)(F)F)cccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H28F3N3O/c1-2-30-25(33)24-14-21(31-15-19-9-4-6-13-23(19)26(27,28)29)17-32(24)16-20-11-7-10-18-8-3-5-12-22(18)20/h3-13,21,24,31H,2,14-17H2,1H3,(H,30,33)/t21-,24+/m1/s1
• InChIKey: RZELVJRQLAZWOF-QPPBQGQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1994913
• LogD (pH = 7.4): 2.885156
• Log P: 4.5537205
• 摩尔折射率: 124.2256 cm^3
• 极化性: 48.41159 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 5.32
• LOG S: -4.53
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6