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

• ChemBase编号: 436305
• 分子式: C25H31F4N3O
• 平均质量: 465.5267528
• 单一同位素质量: 465.24032551
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1ccc(C(F)(F)F)cc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C25H31F4N3O/c1-17(2)15-32-16-21(31-14-18-7-9-20(10-8-18)25(27,28)29)13-23(32)24(33)30-12-11-19-5-3-4-6-22(19)26/h3-10,17,21,23,31H,11-16H2,1-2H3,(H,30,33)/t21-,23+/m1/s1
• InChIKey: KHJSBKSJNJYGMK-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.002021
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3911344
• LogD (pH = 7.4): 3.1208918
• Log P: 4.883102
• 摩尔折射率: 121.7424 cm^3
• 极化性: 46.19241 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.66
• LOG S: -5.49
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8