2-methyl-8-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]-2,8-diazaspiro[5.5]undecane

• ChemBase编号: 545059
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: n1c([nH]c(n1)CCN1CC2(CN(CCC2)C)CCC1)c1ccccc1
• Canonical SMILES: CN1CCCC2(C1)CCCN(C2)CCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C20H29N5/c1-24-12-5-10-20(15-24)11-6-13-25(16-20)14-9-18-21-19(23-22-18)17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-16H2,1H3,(H,21,22,23)
• InChIKey: XVNUFHUPJFLQFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]-2,8-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-8-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]-2,8-diazaspiro[5.5]undecane
• 别名: 2-methyl-8-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]-2,8-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 7.4946814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2647161
• LogD (pH = 7.4): -0.5648341
• Log P: 1.7642223
• 摩尔折射率: 114.2823 cm^3
• 极化性: 40.17483 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.38
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4