5,6-dimethyl-2-oxo-N-[(1R,2S)-2-phenylcyclopropyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 767342
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C17H18N2O2/c1-10-8-14(16(20)18-11(10)2)17(21)19-15-9-13(15)12-6-4-3-5-7-12/h3-8,13,15H,9H2,1-2H3,(H,18,20)(H,19,21)/t13-,15+/m0/s1
• InChIKey: MRZYYXMNGDZGFE-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-[(1R,2S)-2-phenylcyclopropyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-[(1R,2S)-2-phenylcyclopropyl]-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-[(1R*,2S*)-2-phenylcyclopropyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.0035
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4306123
• LogD (pH = 7.4): 1.4305179
• Log P: 1.4306138
• 摩尔折射率: 82.7174 cm^3
• 极化性: 31.059391 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.36
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3