1-[2-(dimethylamino)ethyl]-5-oxo-N-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 637174
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: N1(C(=O)CC(C(=O)NCc2c(C(F)(F)F)cccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H22F3N3O2/c1-22(2)7-8-23-11-13(9-15(23)24)16(25)21-10-12-5-3-4-6-14(12)17(18,19)20/h3-6,13H,7-11H2,1-2H3,(H,21,25)
• InChIKey: MELLHYHLLFZFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-[2-(trifluoromethyl)benzyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.980809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7942572
• LogD (pH = 7.4): -0.03894334
• Log P: 1.0604184
• 摩尔折射率: 88.5648 cm^3
• 极化性: 33.069054 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.4
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7