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

• ChemBase编号: 771483
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cc(F)cnc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cncc(c1)F)nc[nH]2)C
• InChI: InChI=1S/C20H26FN5O/c1-14(2)12-26-6-3-17-18(24-13-23-17)20(26)4-7-25(8-5-20)19(27)15-9-16(21)11-22-10-15/h9-11,13-14H,3-8,12H2,1-2H3,(H,23,24)
• InChIKey: GBKGQEUBHFIJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-fluoropyridine-3-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-fluoropyridine-3-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5-fluoropyridin-3-yl)carbonyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3767118
• LogD (pH = 7.4): 0.19181825
• Log P: 1.1141874
• 摩尔折射率: 102.5671 cm^3
• 极化性: 38.59982 Å^3
• 极化表面积: 65.12 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: 1.09
• LOG S: -2.84
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3