5-ethyl-1'-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 854612
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1cc3ncn(c3cc1)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)ncn3C)nc[nH]2
• InChI: InChI=1S/C21H26N6O/c1-3-27-9-6-16-19(23-13-22-16)21(27)7-10-26(11-8-21)20(28)15-4-5-18-17(12-15)24-14-25(18)2/h4-5,12-14H,3,6-11H2,1-2H3,(H,22,23)
• InChIKey: FGSLLVZTSYJCMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2124401
• LogD (pH = 7.4): 0.3341322
• Log P: 0.8115969
• 摩尔折射率: 109.3192 cm^3
• 极化性: 42.209187 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.27
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 2