6-methyl-1-(3-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-3-oxopropyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 392513
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(CC1)CCCO2)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H26N2O3/c1-15-5-2-6-17(22)20(15)12-7-16(21)19-11-3-8-18(10-13-19)9-4-14-23-18/h2,5-6H,3-4,7-14H2,1H3
• InChIKey: OAYHQDQAPNRNKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-(3-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-3-oxopropyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-(3-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-3-oxopropyl)pyridin-2-one
• 别名: 6-methyl-1-[3-(1-oxa-8-azaspiro[4.6]undec-8-yl)-3-oxopropyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.606131
• LogD (pH = 7.4): 0.6061312
• Log P: 0.6061312
• 摩尔折射率: 91.7114 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.46
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3