3-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 671659
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)N1CCCC2(CC1)CCCO2)C
• InChI: InChI=1S/C18H26N2O3/c1-13(2)15-6-5-14(16(21)19-15)17(22)20-10-3-7-18(9-11-20)8-4-12-23-18/h5-6,13H,3-4,7-12H2,1-2H3,(H,19,21)
• InChIKey: JTGKACNWHWQESX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-3-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-1H-pyridin-2-one
• 别名: 6-isopropyl-3-(1-oxa-8-azaspiro[4.6]undec-8-ylcarbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.693711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1421944
• LogD (pH = 7.4): 1.1420017
• Log P: 1.1421974
• 摩尔折射率: 91.1006 cm^3
• 极化性: 34.331398 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.27
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2