(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropyl)-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 579857
• 分子式: C26H32F3N3O3
• 平均质量: 491.5457896
• 单一同位素质量: 491.23957656
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1c(C(F)(F)F)cccc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C26H32F3N3O3/c1-17(2)14-32-15-20(31-13-19-5-3-4-6-21(19)26(27,28)29)12-22(32)25(33)30-10-9-18-7-8-23-24(11-18)35-16-34-23/h3-8,11,17,20,22,31H,9-10,12-16H2,1-2H3,(H,30,33)/t20-,22+/m1/s1
• InChIKey: CKDCBDSTZNDLLE-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropyl)-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-(2-methylpropyl)-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-isobutyl-4-{[2-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.967359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.90764016
• LogD (pH = 7.4): 2.6821744
• Log P: 4.3636336
• 摩尔折射率: 127.2929 cm^3
• 极化性: 49.00369 Å^3
• 极化表面积: 62.83 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: 5
• 质子供体: 2
• Log P: 5.08
• LOG S: -4.29
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8