2-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)pyridine-3-carboxamide

• ChemBase编号: 638931
• 分子式: C19H18F3N3O2
• 平均质量: 377.3603296
• 单一同位素质量: 377.13511149
• SMILES: N1(C(=O)CC(NC(=O)c2c(nccc2)C)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC(=O)c1cccnc1C
• InChI: InChI=1S/C19H18F3N3O2/c1-12-15(6-4-8-23-12)18(27)24-14-9-17(26)25(11-14)10-13-5-2-3-7-16(13)19(20,21)22/h2-8,14H,9-11H2,1H3,(H,24,27)
• InChIKey: GXQJJMOAXPSKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)pyridine-3-carboxamide
• 别名: 2-methyl-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.331648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7616713
• LogD (pH = 7.4): 1.8066225
• Log P: 1.8072292
• 摩尔折射率: 93.1548 cm^3
• 极化性: 34.43473 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.23
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4