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

• ChemBase编号: 423985
• 分子式: C12H19N7O2
• 平均质量: 293.32496
• 单一同位素质量: 293.16002288
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCCn1nnnc1C
• Canonical SMILES: O=C1NC2(C(=O)N1CCCn1nnnc1C)CCNCC2
• InChI: InChI=1S/C12H19N7O2/c1-9-15-16-17-19(9)8-2-7-18-10(20)12(14-11(18)21)3-5-13-6-4-12/h13H,2-8H2,1H3,(H,14,21)
• InChIKey: UJJOOIHTHNBLKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.269141
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.209747
• LogD (pH = 7.4): -4.5122266
• Log P: -2.2711406
• 摩尔折射率: 87.0107 cm^3
• 极化性: 28.190233 Å^3
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.19
• LOG S: -1.63
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 4