1'-benzoyl-5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 563767
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccccc1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C22H26N4O2/c27-20(16-5-2-1-3-6-16)25-13-10-22(11-14-25)19-18(23-15-24-19)9-12-26(22)21(28)17-7-4-8-17/h1-3,5-6,15,17H,4,7-14H2,(H,23,24)
• InChIKey: GCWCGYZRZCKFSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-benzoyl-5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-benzoyl-5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-benzoyl-5-(cyclobutylcarbonyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9415597
• LogD (pH = 7.4): 1.3840196
• Log P: 1.3961139
• 摩尔折射率: 107.0348 cm^3
• 极化性: 40.690514 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.88
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2