4,6-dimethyl-2-oxo-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 741930
• 分子式: C16H15F3N2O2
• 平均质量: 324.2977096
• 单一同位素质量: 324.10856239
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N[C@@H](C(F)(F)F)c1ccccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)N[C@@H](C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C16H15F3N2O2/c1-9-8-10(2)20-14(22)12(9)15(23)21-13(16(17,18)19)11-6-4-3-5-7-11/h3-8,13H,1-2H3,(H,20,22)(H,21,23)/t13-/m1/s1
• InChIKey: QYYXQURZLAIVIP-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.375563
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2055576
• LogD (pH = 7.4): 2.201562
• Log P: 2.2056088
• 摩尔折射率: 80.6725 cm^3
• 极化性: 29.236311 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.79
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4