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

• ChemBase编号: 619786
• 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(C)C)CCN(c1nc3c(nc1)cccc3)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)c1cnc3c(n1)cccc3)nc[nH]2)C
• InChI: InChI=1S/C22H28N6/c1-16(2)14-28-10-7-19-21(25-15-24-19)22(28)8-11-27(12-9-22)20-13-23-17-5-3-4-6-18(17)26-20/h3-6,13,15-16H,7-12,14H2,1-2H3,(H,24,25)
• InChIKey: LPBHMWKQCTVYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-1'-(quinoxalin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(2-methylpropyl)-1'-(quinoxalin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-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: 12.955417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37956107
• LogD (pH = 7.4): 1.949387
• Log P: 2.9194994
• 摩尔折射率: 111.7703 cm^3
• 极化性: 43.86651 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.82
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3