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

• ChemBase编号: 790142
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C15H20N2O4/c1-20-13-10-16-11(9-12(13)18)14(19)17-6-4-15(5-7-17)3-2-8-21-15/h9-10H,2-8H2,1H3,(H,16,18)
• InChIKey: UUSLZFVTBFXIOI-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}-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-methoxy-2-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1H-pyridin-4-one
• 别名: 5-methoxy-2-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.248411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30153143
• LogD (pH = 7.4): -0.30727732
• Log P: -0.30145702
• 摩尔折射率: 79.162 cm^3
• 极化性: 29.546947 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.57
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 2