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

• ChemBase编号: 620587
• 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(c1nc3c(c(c1)C)ccc(c3)F)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1cc(C)c3c(n1)cc(cc3)F)nc[nH]2
• InChI: InChI=1S/C22H26FN5/c1-3-28-9-6-18-21(25-14-24-18)22(28)7-10-27(11-8-22)20-12-15(2)17-5-4-16(23)13-19(17)26-20/h4-5,12-14H,3,6-11H2,1-2H3,(H,24,25)
• InChIKey: ARXLMHNCJAMKLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9781852
• LogD (pH = 7.4): 2.951431
• Log P: 3.5199497
• 摩尔折射率: 110.5612 cm^3
• 极化性: 42.457897 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.94
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2