5-ethyl-1'-(2-fluoro-6-methoxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 770523
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1c(F)cccc1OC)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1c(F)cccc1OC)nc[nH]2
• InChI: InChI=1S/C20H25FN4O2/c1-3-25-10-7-15-18(23-13-22-15)20(25)8-11-24(12-9-20)19(26)17-14(21)5-4-6-16(17)27-2/h4-6,13H,3,7-12H2,1-2H3,(H,22,23)
• InChIKey: GOANQCFLCWGOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(2-fluoro-6-methoxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(2-fluoro-6-methoxybenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(2-fluoro-6-methoxybenzoyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61709994
• LogD (pH = 7.4): 0.84512514
• Log P: 1.2866933
• 摩尔折射率: 102.1916 cm^3
• 极化性: 38.341164 Å^3
• 极化表面积: 61.46 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: -2.85
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3