6-ethyl-4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 778455
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C17H24N2O4/c1-2-13-10-12(11-15(21)18-13)16(22)19-7-5-17(6-8-19)14(20)4-3-9-23-17/h10-11,14,20H,2-9H2,1H3,(H,18,21)
• InChIKey: YBKJRGOUXWNWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1H-pyridin-2-one
• 别名: 6-ethyl-4-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.937533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5226651
• LogD (pH = 7.4): -0.52277386
• Log P: -0.5226623
• 摩尔折射率: 87.8718 cm^3
• 极化性: 33.140987 Å^3
• 极化表面积: 78.87 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: 2
• Log P: -0.18
• LOG S: -2.69
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 2