3-phenyl-8-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 674293
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC2(NC(=O)C(C2)c2ccccc2)CC1
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C21H22N6O/c28-19-18(16-7-3-1-4-8-16)15-21(22-19)11-13-26(14-12-21)20-23-24-25-27(20)17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,28)
• InChIKey: RUPKVRXJISGOID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.95144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.66055
• LogD (pH = 7.4): 2.66055
• Log P: 2.6605504
• 摩尔折射率: 109.1748 cm^3
• 极化性: 40.865215 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.17
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3