8-[(3-methylpyridin-4-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione

• ChemBase编号: 665006
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)Cc1c(cncc1)C
• Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1Cc1ccncc1C
• InChI: InChI=1S/C16H20N2O2/c1-12-10-17-7-4-13(12)11-18-14(19)8-16(9-15(18)20)5-2-3-6-16/h4,7,10H,2-3,5-6,8-9,11H2,1H3
• InChIKey: MFYNBIYFXRAZTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methylpyridin-4-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione
• IUPAC传统名: 8-[(3-methylpyridin-4-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione
• 别名: 8-[(3-methylpyridin-4-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.432154
• LogD (pH = 7.4): 1.7021245
• Log P: 1.7074729
• 摩尔折射率: 75.6995 cm^3
• 极化性: 29.43254 Å^3
• 极化表面积: 50.27 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: 2.61
• LOG S: -2.12
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 2