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

• ChemBase编号: 669926
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C16H20N6O2/c23-14(24)13-10-16(11-17-13)6-8-21(9-7-16)15-18-19-20-22(15)12-4-2-1-3-5-12/h1-5,13,17H,6-11H2,(H,23,24)
• InChIKey: JOUXMUDEVDQNBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3721195
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9697828
• LogD (pH = 7.4): -0.9697987
• Log P: -0.9697656
• 摩尔折射率: 90.3656 cm^3
• 极化性: 33.970963 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.42
• LOG S: -4.02
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3