5-cyclobutanecarbonyl-1'-(3,6-dimethylpyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 437512
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(c1nc(cnc1C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1nc(C)cnc1C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H28N6O/c1-14-12-22-15(2)19(25-14)26-10-7-21(8-11-26)18-17(23-13-24-18)6-9-27(21)20(28)16-4-3-5-16/h12-13,16H,3-11H2,1-2H3,(H,23,24)
• InChIKey: SQXSCLDPJWYXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(3,6-dimethylpyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(3,6-dimethylpyrazin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(3,6-dimethylpyrazin-2-yl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1728714
• LogD (pH = 7.4): 0.6159166
• Log P: 0.6280183
• 摩尔折射率: 107.7743 cm^3
• 极化性: 40.74162 Å^3
• 极化表面积: 78.01 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: 1.77
• LOG S: -3.49
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2