5-cyclobutanecarbonyl-1'-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 327141
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(C(=O)N2CCC3(N(C(=O)C4CCC4)CCc4c3nc[nH]4)CC2)c(nn(c1)C)C
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cn(nc1C)C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H28N6O2/c1-14-16(12-25(2)24-14)20(29)26-10-7-21(8-11-26)18-17(22-13-23-18)6-9-27(21)19(28)15-4-3-5-15/h12-13,15H,3-11H2,1-2H3,(H,22,23)
• InChIKey: BVUQKVWRRYYXKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(1,3-dimethylpyrazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-[(1,3-dimethyl-1H-pyrazol-4-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): -0.49935442
• LogD (pH = 7.4): -0.056751978
• Log P: -0.04465588
• 摩尔折射率: 120.5297 cm^3
• 极化性: 41.06591 Å^3
• 极化表面积: 87.12 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: -0.09
• LOG S: -3.32
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2