1-methyl-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 671423
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(n(nnn1)c1ccccc1)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1nnnn1c1ccccc1
• InChI: InChI=1S/C17H23N7O/c1-22-11-12-23(13-17(22)8-7-15(25)18-10-9-17)16-19-20-21-24(16)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3,(H,18,25)
• InChIKey: DGAVWWKVSJYPAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(1-phenyl-1,2,3,4-tetrazol-5-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(1-phenyl-1H-tetrazol-5-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.2399025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7543277
• LogD (pH = 7.4): 0.018525153
• Log P: 0.94244486
• 摩尔折射率: 97.659 cm^3
• 极化性: 36.4911 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.12
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2