5-methyl-1'-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 402946
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1c(c3nnn[nH]3)cccc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1ccccc1c1nnn[nH]1)nc[nH]2
• InChI: InChI=1S/C19H22N8O/c1-26-9-6-15-16(21-12-20-15)19(26)7-10-27(11-8-19)18(28)14-5-3-2-4-13(14)17-22-24-25-23-17/h2-5,12H,6-11H2,1H3,(H,20,21)(H,22,23,24,25)
• InChIKey: PDDLYSLDRHMMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[2-(1H-tetrazol-5-yl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 3.8741274
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.815685
• LogD (pH = 7.4): -1.5611364
• Log P: -1.7867341
• 摩尔折射率: 118.1256 cm^3
• 极化性: 39.646324 Å^3
• 极化表面积: 106.69 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: 2
• Log P: -0.52
• LOG S: -2.83
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 2