3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}pyridin-2-ol

• ChemBase编号: 600809
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: C(=O)(c1c(nccc1)O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1cccnc1O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C14H18N2O3/c17-12-11(3-1-7-15-12)13(18)16-8-5-14(6-9-16)4-2-10-19-14/h1,3,7H,2,4-6,8-10H2,(H,15,17)
• InChIKey: CVANYAMYSSDEMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}pyridin-2-ol
• IUPAC传统名: 3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}pyridin-2-ol
• 别名: 3-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.017889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2851787
• LogD (pH = 7.4): 1.284179
• Log P: 1.2852103
• 摩尔折射率: 70.9734 cm^3
• 极化性: 26.87639 Å^3
• 极化表面积: 62.66 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: -0.74
• LOG S: -1.79
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 1