3-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 758724
• 分子式: C12H18N6O2
• 平均质量: 278.31032
• 单一同位素质量: 278.14912385
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(nn1C)C
• Canonical SMILES: Cc1nc(n(n1)C)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C12H18N6O2/c1-8-14-9(17(2)16-8)7-18-10(19)12(15-11(18)20)3-5-13-6-4-12/h13H,3-7H2,1-2H3,(H,15,20)
• InChIKey: YGPNGKUEMOXCNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.184217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6284585
• LogD (pH = 7.4): -3.8329213
• Log P: -1.6182975
• 摩尔折射率: 82.7805 cm^3
• 极化性: 27.098204 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: -0.9
• LOG S: -1.77
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 2