(2S,4S)-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 444450
• 分子式: C23H26F3N3O
• 平均质量: 417.4672496
• 单一同位素质量: 417.20279713
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)C/C=C/c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C/C=C/c1ccccc1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H26F3N3O/c1-27-22(30)21-14-19(16-29(21)13-7-10-17-8-3-2-4-9-17)28-15-18-11-5-6-12-20(18)23(24,25)26/h2-12,19,21,28H,13-16H2,1H3,(H,27,30)/b10-7+/t19-,21-/m0/s1
• InChIKey: GWRHORYMWRFTSB-VPAMFCPISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4S)-N-methyl-1-[(2E)-3-phenyl-2-propen-1-yl]-4-{[2-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.235665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7148175
• LogD (pH = 7.4): 2.1698065
• Log P: 3.8173513
• 摩尔折射率: 113.3454 cm^3
• 极化性: 42.627197 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: 4.25
• LOG S: -3.31
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7