5-ethyl-1'-[(3-methylquinoxalin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 779885
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1nc3c(nc1C)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1nc3ccccc3nc1C)nc[nH]2
• InChI: InChI=1S/C22H28N6/c1-3-28-11-8-19-21(24-15-23-19)22(28)9-12-27(13-10-22)14-20-16(2)25-17-6-4-5-7-18(17)26-20/h4-7,15H,3,8-14H2,1-2H3,(H,23,24)
• InChIKey: ZEOYORONFWHQFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-[(3-methylquinoxalin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-[(3-methylquinoxalin-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-[(3-methylquinoxalin-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: 12.955423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8785745
• LogD (pH = 7.4): 0.7355895
• Log P: 1.4837415
• 摩尔折射率: 110.6446 cm^3
• 极化性: 44.18655 Å^3
• 极化表面积: 60.94 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.24
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3