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

• ChemBase编号: 598544
• 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)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C17H24N2O4/c1-2-18-8-5-13(12-15(18)21)16(22)19-9-6-17(7-10-19)14(20)4-3-11-23-17/h5,8,12,14,20H,2-4,6-7,9-11H2,1H3
• InChIKey: VXYJTQIWKCOUSB-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.6667744
• LogD (pH = 7.4): -0.6667735
• Log P: -0.6667734
• 摩尔折射率: 87.174 cm^3
• 极化性: 33.140987 Å^3
• 极化表面积: 70.08 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: -0.42
• LOG S: -2.49
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 2