2,6-dimethyl-3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 329076
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=c1cc(C)[nH]c(c1C(=O)N1CCC2(CC1)CCCO2)C
• InChI: InChI=1S/C16H22N2O3/c1-11-10-13(19)14(12(2)17-11)15(20)18-7-5-16(6-8-18)4-3-9-21-16/h10H,3-9H2,1-2H3,(H,17,19)
• InChIKey: UZHDHJOBSXRPNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 2,6-dimethyl-3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1H-pyridin-4-one
• 别名: 2,6-dimethyl-3-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.783327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19630119
• LogD (pH = 7.4): 0.19628483
• Log P: 0.19630195
• 摩尔折射率: 82.8506 cm^3
• 极化性: 30.657387 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.55
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1