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

• ChemBase编号: 532003
• 分子式: C24H28F3N3O
• 平均质量: 431.4938296
• 单一同位素质量: 431.21844719
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)C/C=C/c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C/C=C/c1ccccc1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H28F3N3O/c1-2-28-23(31)22-15-20(17-30(22)14-8-11-18-9-4-3-5-10-18)29-16-19-12-6-7-13-21(19)24(25,26)27/h3-13,20,22,29H,2,14-17H2,1H3,(H,28,31)/b11-8+/t20-,22-/m0/s1
• InChIKey: XZMOKZDANCOHBL-WDIBLMATSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177141
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0677882
• LogD (pH = 7.4): 2.5263743
• Log P: 4.1741595
• 摩尔折射率: 118.094 cm^3
• 极化性: 44.461693 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.78
• LOG S: -3.92
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7