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

• ChemBase编号: 628604
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1nc3c([nH]1)cccc3)CC2
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H24N6O2/c29-20(14-5-6-14)28-10-7-17-18(24-13-23-17)22(28)8-11-27(12-9-22)21(30)19-25-15-3-1-2-4-16(15)26-19/h1-4,13-14H,5-12H2,(H,23,24)(H,25,26)
• InChIKey: BYEGYTMCMSGTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1H-1,3-benzodiazole-2-carbonyl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(1H-1,3-benzodiazole-2-carbonyl)-5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(1H-benzimidazol-2-ylcarbonyl)-5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 8.787976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16042027
• LogD (pH = 7.4): 0.5879887
• Log P: 0.6153483
• 摩尔折射率: 110.8215 cm^3
• 极化性: 43.178356 Å^3
• 极化表面积: 97.98 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: 0.82
• LOG S: -2.85
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2