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

• ChemBase编号: 421900
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(c1nc3c(nc1)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1cnc3c(n1)cccc3)nc[nH]2
• InChI: InChI=1S/C20H24N6/c1-2-26-10-7-17-19(23-14-22-17)20(26)8-11-25(12-9-20)18-13-21-15-5-3-4-6-16(15)24-18/h3-6,13-14H,2,7-12H2,1H3,(H,22,23)
• InChIKey: RMPHMLJSZSVKOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0573678
• LogD (pH = 7.4): 1.5425446
• Log P: 2.032004
• 摩尔折射率: 102.7747 cm^3
• 极化性: 40.176075 Å^3
• 极化表面积: 60.94 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.87
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2