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

• ChemBase编号: 443222
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCC2(CC1)CCCO2)C
• InChI: InChI=1S/C18H26N2O3/c1-4-20-14(3)12-13(2)15(17(20)22)16(21)19-9-7-18(8-10-19)6-5-11-23-18/h12H,4-11H2,1-3H3
• InChIKey: GKMLPANGUULCPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5611839
• LogD (pH = 7.4): 0.56118476
• Log P: 0.56118476
• 摩尔折射率: 91.3877 cm^3
• 极化性: 34.331398 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.2
• LOG S: -2.55
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2