5-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 674132
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)cn(c(=O)cc1)C
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C16H22N2O4/c1-17-11-12(4-5-14(17)20)15(21)18-8-6-16(7-9-18)13(19)3-2-10-22-16/h4-5,11,13,19H,2-3,6-10H2,1H3
• InChIKey: HVJSLMDACVGWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1-methylpyridin-2-one
• 别名: 5-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0235827
• LogD (pH = 7.4): -1.0235814
• Log P: -1.0235813
• 摩尔折射率: 82.4254 cm^3
• 极化性: 31.30843 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: -0.95
• LOG S: -1.93
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 1