4,6-dimethyl-N-{1-oxaspiro[4.4]nonan-3-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 603062
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C16H22N2O3/c1-10-7-11(2)17-14(19)13(10)15(20)18-12-8-16(21-9-12)5-3-4-6-16/h7,12H,3-6,8-9H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: PHLJYKICGXILHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{1-oxaspiro[4.4]nonan-3-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-{1-oxaspiro[4.4]nonan-3-yl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-1-oxaspiro[4.4]non-3-yl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64596796
• LogD (pH = 7.4): 0.64588004
• Log P: 0.64596933
• 摩尔折射率: 80.8525 cm^3
• 极化性: 30.657387 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.92
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 2