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

• ChemBase编号: 666919
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cc(F)ccc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1)F)nc[nH]2)C
• InChI: InChI=1S/C21H27FN4O/c1-15(2)13-26-9-6-18-19(24-14-23-18)21(26)7-10-25(11-8-21)20(27)16-4-3-5-17(22)12-16/h3-5,12,14-15H,6-11,13H2,1-2H3,(H,23,24)
• InChIKey: PZEHEGAMWIPXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-fluorobenzoyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(3-fluorobenzoyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(3-fluorobenzoyl)-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): -0.18969911
• LogD (pH = 7.4): 1.3794092
• Log P: 2.3318598
• 摩尔折射率: 104.724 cm^3
• 极化性: 39.474255 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: 2.27
• LOG S: -3.84
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3