5-ethyl-1'-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 709908
• 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)c1cc3nc([nH]c3cc1)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)nc([nH]3)C)nc[nH]2
• InChI: InChI=1S/C21H26N6O/c1-3-27-9-6-17-19(23-13-22-17)21(27)7-10-26(11-8-21)20(28)15-4-5-16-18(12-15)25-14(2)24-16/h4-5,12-13H,3,6-11H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: ZCJWLVSDCKMCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(2-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'-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-[(2-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: 12.133214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5197854
• LogD (pH = 7.4): 0.22940765
• Log P: 0.71098554
• 摩尔折射率: 108.8632 cm^3
• 极化性: 42.210205 Å^3
• 极化表面积: 80.91 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: 2
• Log P: 0.49
• LOG S: -2.38
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2