1'-(furan-3-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 488944
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cocc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cocc1)nc[nH]2)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)11-23-7-3-16-17(21-13-20-16)19(23)5-8-22(9-6-19)18(24)15-4-10-25-12-15/h4,10,12-14H,3,5-9,11H2,1-2H3,(H,20,21)
• InChIKey: MSHVTLIWTPUXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(furan-3-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(furan-3-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(3-furoyl)-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1552248
• LogD (pH = 7.4): 0.4131092
• Log P: 1.3294034
• 摩尔折射率: 97.021 cm^3
• 极化性: 36.69206 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.25
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3