2-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 459548
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(C(=O)N2CCC3(CN(CC3)C)CC2)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C17H22N6O2/c1-21-7-4-17(11-21)5-8-22(9-6-17)16(25)14-3-2-13(10-15(14)24)23-12-18-19-20-23/h2-3,10,12,24H,4-9,11H2,1H3
• InChIKey: VMACLXUFMLTKGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}-5-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-[(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-5-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.9858985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1987247
• LogD (pH = 7.4): -0.7410829
• Log P: -0.20206104
• 摩尔折射率: 96.7812 cm^3
• 极化性: 35.7628 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.7
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 2