7-(2,2-dimethylpropyl)-2-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 750630
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C(=O)(N1CC2(CN(CC(C)(C)C)CCC2)CC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1CCC2(C1)CCCN(C2)CC(C)(C)C
• InChI: InChI=1S/C21H30N6O/c1-20(2,3)13-26-11-6-9-21(14-26)10-12-27(15-21)19(28)17-8-5-4-7-16(17)18-22-24-25-23-18/h4-5,7-8H,6,9-15H2,1-3H3,(H,22,23,24,25)
• InChIKey: KIZOUUJZHHAUED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,2-dimethylpropyl)-2-[2-(1H-tetrazol-5-yl)benzoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 4.1225247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6917161
• LogD (pH = 7.4): 0.71302193
• Log P: 0.7100896
• 摩尔折射率: 123.2159 cm^3
• 极化性: 42.509647 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.54
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4