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

• ChemBase编号: 829087
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)C1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C1CCCCC1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H32N4O/c26-20(16-5-4-6-16)25-12-9-18-19(23-15-22-18)21(25)10-13-24(14-11-21)17-7-2-1-3-8-17/h15-17H,1-14H2,(H,22,23)
• InChIKey: WWYDAEAQLGSRGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-cyclohexyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-cyclohexyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-cyclohexyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.35035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4305011
• LogD (pH = 7.4): 0.23057906
• Log P: 2.1143157
• 摩尔折射率: 103.1073 cm^3
• 极化性: 40.104816 Å^3
• 极化表面积: 52.23 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: 2.57
• LOG S: -3.99
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2