5-ethyl-1'-[(8-fluoroquinolin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 570328
• 分子式: C22H26FN5
• 平均质量: 379.4737432
• 单一同位素质量: 379.21722408
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(CC2)Cc1nc2c(F)cccc2cc1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1ccc3c(n1)c(F)ccc3)nc[nH]2
• InChI: InChI=1S/C22H26FN5/c1-2-28-11-8-19-21(25-15-24-19)22(28)9-12-27(13-10-22)14-17-7-6-16-4-3-5-18(23)20(16)26-17/h3-7,15H,2,8-14H2,1H3,(H,24,25)
• InChIKey: VVIREHMETZUIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-[(8-fluoroquinolin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-[(8-fluoroquinolin-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-[(8-fluoroquinolin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0490348
• LogD (pH = 7.4): 1.5717225
• Log P: 2.3268955
• 摩尔折射率: 108.7984 cm^3
• 极化性: 42.938705 Å^3
• 极化表面积: 48.05 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: 1.97
• LOG S: -2.64
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3