(2S,4R)-N-(2-methoxyethyl)-1-(propan-2-yl)-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase编号: 534994
• 分子式: C19H28F3N3O2
• 平均质量: 387.4397296
• 单一同位素质量: 387.21336181
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c(C(F)(F)F)cccc1)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H28F3N3O2/c1-13(2)25-12-15(10-17(25)18(26)23-8-9-27-3)24-11-14-6-4-5-7-16(14)19(20,21)22/h4-7,13,15,17,24H,8-12H2,1-3H3,(H,23,26)/t15-,17+/m1/s1
• InChIKey: JUBCCESHWCGGLE-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(2-methoxyethyl)-1-(propan-2-yl)-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-isopropyl-N-(2-methoxyethyl)-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• 别名: (4R)-1-isopropyl-N-(2-methoxyethyl)-4-{[2-(trifluoromethyl)benzyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.999468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0188942
• LogD (pH = 7.4): 0.55273205
• Log P: 2.2093701
• 摩尔折射率: 98.6251 cm^3
• 极化性: 37.67935 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -2.27
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6