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

• ChemBase编号: 339205
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cc(cc(c1)F)F)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cc(F)cc(c1)F)nc[nH]2)C
• InChI: InChI=1S/C21H26F2N4O/c1-14(2)12-27-6-3-18-19(25-13-24-18)21(27)4-7-26(8-5-21)20(28)15-9-16(22)11-17(23)10-15/h9-11,13-14H,3-8,12H2,1-2H3,(H,24,25)
• InChIKey: WUWJKPQEKHVLPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.03235367
• LogD (pH = 7.4): 1.5365322
• Log P: 2.4745617
• 摩尔折射率: 104.9404 cm^3
• 极化性: 39.18076 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.22
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3