8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 374615
• 分子式: C14H24N6O2
• 平均质量: 308.37936
• 单一同位素质量: 308.19607404
• SMILES: n1nn(c(n1)C)CCCN1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)CCCn1nnnc1C
• InChI: InChI=1S/C14H24N6O2/c1-11-16-17-18-20(11)6-2-5-19-7-3-14(4-8-19)9-12(13(21)22)15-10-14/h12,15H,2-10H2,1H3,(H,21,22)
• InChIKey: SYMUMXUMJNEQCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.0205765
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -6.5339026
• LogD (pH = 7.4): -5.0873876
• Log P: -3.3095434
• 摩尔折射率: 94.3306 cm^3
• 极化性: 31.344378 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.77
• LOG S: -4.17
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5