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

• ChemBase编号: 372129
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C19H22N2O2/c1-4-17-12(2)10-15(19(23)21(17)3)18(22)20-16-11-14(16)13-8-6-5-7-9-13/h5-10,14,16H,4,11H2,1-3H3,(H,20,22)/t14-,16+/m0/s1
• InChIKey: MAFPQOWAMKDFIP-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.347073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.176812
• LogD (pH = 7.4): 2.1768122
• Log P: 2.1768122
• 摩尔折射率: 92.1381 cm^3
• 极化性: 34.744102 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.17
• LOG S: -3.32
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4