8-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione

• ChemBase编号: 719076
• 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)CCn1c(nnc1)C
• Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1CCn1cnnc1C
• InChI: InChI=1S/C14H20N4O2/c1-11-16-15-10-17(11)6-7-18-12(19)8-14(9-13(18)20)4-2-3-5-14/h10H,2-9H2,1H3
• InChIKey: CJGUJROIFXDRCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione
• IUPAC传统名: 8-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione
• 别名: 8-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-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): -0.24436042
• LogD (pH = 7.4): -0.24322371
• Log P: -0.2432092
• 摩尔折射率: 74.8 cm^3
• 极化性: 28.155777 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.37
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3