1,5,6-trimethyl-3-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 456716
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CCC2(CC1)CCOCC2
• Canonical SMILES: O=C(c1cc(C)c(n(c1=O)C)C)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C18H26N2O3/c1-13-12-15(16(21)19(3)14(13)2)17(22)20-8-4-18(5-9-20)6-10-23-11-7-18/h12H,4-11H2,1-3H3
• InChIKey: LHPOSKWYFYSBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,6-trimethyl-3-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,5,6-trimethyl-3-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}pyridin-2-one
• 别名: 1,5,6-trimethyl-3-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5285397
• LogD (pH = 7.4): 0.52854055
• Log P: 0.52854055
• 摩尔折射率: 91.448 cm^3
• 极化性: 34.331398 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.07
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 1