8-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione

• ChemBase编号: 670222
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)Cc1nc(nn1C)C
• Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1Cc1nc(nn1C)C
• InChI: InChI=1S/C14H20N4O2/c1-10-15-11(17(2)16-10)9-18-12(19)7-14(8-13(18)20)5-3-4-6-14/h3-9H2,1-2H3
• InChIKey: QOMFRQYRPJVTCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione
• IUPAC传统名: 8-[(dimethyl-1,2,4-triazol-3-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione
• 别名: 8-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8164835
• LogD (pH = 7.4): 0.8165238
• Log P: 0.8165243
• 摩尔折射率: 84.8441 cm^3
• 极化性: 28.066914 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.44
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2