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

• ChemBase编号: 623400
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)Cc1n(cnn1)C
• Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1Cc1nncn1C
• InChI: InChI=1S/C13H18N4O2/c1-16-9-14-15-10(16)8-17-11(18)6-13(7-12(17)19)4-2-3-5-13/h9H,2-8H2,1H3
• InChIKey: WKGXGRKCIRJZJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione
• IUPAC传统名: 8-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione
• 别名: 8-[(4-methyl-4H-1,2,4-triazol-3-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): -0.37047908
• LogD (pH = 7.4): -0.3703568
• Log P: -0.37035525
• 摩尔折射率: 70.2099 cm^3
• 极化性: 26.321346 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: 1.18
• LOG S: -2.12
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2