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

• ChemBase编号: 551174
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(c1nnc(cc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1ccc(nn1)C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C20H26N6O/c1-14-5-6-17(24-23-14)25-11-8-20(9-12-25)18-16(21-13-22-18)7-10-26(20)19(27)15-3-2-4-15/h5-6,13,15H,2-4,7-12H2,1H3,(H,21,22)
• InChIKey: SHBISFUJMBEFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(6-methylpyridazin-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(6-methylpyridazin-3-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(6-methylpyridazin-3-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): 0.24626315
• LogD (pH = 7.4): 0.72201496
• Log P: 0.73455065
• 摩尔折射率: 105.203 cm^3
• 极化性: 38.986023 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: 0.76
• LOG S: -2.52
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2