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

• ChemBase编号: 841877
• 分子式: C11H17N7O2
• 平均质量: 279.29838
• 单一同位素质量: 279.14437282
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCCn1nnnc1
• Canonical SMILES: O=C1NC2(C(=O)N1CCCn1cnnn1)CCNCC2
• InChI: InChI=1S/C11H17N7O2/c19-9-11(2-4-12-5-3-11)14-10(20)18(9)7-1-6-17-8-13-15-16-17/h8,12H,1-7H2,(H,14,20)
• InChIKey: URYODAFTNLYZIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.207764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.332804
• LogD (pH = 7.4): -4.6352158
• Log P: -2.4288862
• 摩尔折射率: 82.57 cm^3
• 极化性: 26.44334 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: -0.92
• LOG S: -1.76
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 4