5-methoxy-2-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-4H-pyran-4-one

• ChemBase编号: 427681
• 分子式: C15H19NO5
• 平均质量: 293.31506
• 单一同位素质量: 293.12632271
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C15H19NO5/c1-19-13-10-20-12(9-11(13)17)14(18)16-6-4-15(5-7-16)3-2-8-21-15/h9-10H,2-8H2,1H3
• InChIKey: OXBFQGVXKGIOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}pyran-4-one
• 别名: 5-methoxy-2-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.01597064
• LogD (pH = 7.4): 0.01597089
• Log P: 0.015970891
• 摩尔折射率: 77.4811 cm^3
• 极化性: 29.123713 Å^3
• 极化表面积: 65.07 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: 5
• 质子供体: 0
• Log P: -0.61
• LOG S: -0.82
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 2