6-ethyl-4-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 767775
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(C(=O)N2CCC3(OCCC3)CCC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1[nH]c(=O)cc(c1)C(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C17H24N2O3/c1-2-14-11-13(12-15(20)18-14)16(21)19-8-3-5-17(7-9-19)6-4-10-22-17/h11-12H,2-10H2,1H3,(H,18,20)
• InChIKey: ZKQSZKWGQAFJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-4-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-1H-pyridin-2-one
• 别名: 6-ethyl-4-(1-oxa-8-azaspiro[4.6]undec-8-ylcarbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.937922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.625032
• LogD (pH = 7.4): 0.6249238
• Log P: 0.62503535
• 摩尔折射率: 86.5539 cm^3
• 极化性: 32.493904 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 0.53
• LOG S: -1.87
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2