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

• ChemBase编号: 383375
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(cc(nc1)C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cnc(cc1C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H27N5O2/c1-14-11-15(2)23-12-17(14)21(29)26-9-6-22(7-10-26)19-18(24-13-25-19)5-8-27(22)20(28)16-3-4-16/h11-13,16H,3-10H2,1-2H3,(H,24,25)
• InChIKey: KBMBTUQHTMEPDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3001029
• LogD (pH = 7.4): 0.36279908
• Log P: 0.37866434
• 摩尔折射率: 109.9096 cm^3
• 极化性: 41.49593 Å^3
• 极化表面积: 82.19 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: 0.27
• LOG S: -3.61
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2