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

• ChemBase编号: 847826
• 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)NCc1ccc(C(F)(F)F)cc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C26H28F3N3O/c1-2-30-25(33)24-14-22(31-15-18-10-12-21(13-11-18)26(27,28)29)17-32(24)16-20-8-5-7-19-6-3-4-9-23(19)20/h3-13,22,24,31H,2,14-17H2,1H3,(H,30,33)/t22-,24-/m0/s1
• InChIKey: RPBQRKYDMUZYEJ-UPVQGACJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.699997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1421086
• LogD (pH = 7.4): 2.801084
• Log P: 4.5537205
• 摩尔折射率: 124.2256 cm^3
• 极化性: 48.411583 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: -4.97
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6