5-ethyl-1'-(quinoxaline-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 434313
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1c3nccnc3ccc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cccc3c1nccn3)nc[nH]2
• InChI: InChI=1S/C21H24N6O/c1-2-27-11-6-17-19(25-14-24-17)21(27)7-12-26(13-8-21)20(28)15-4-3-5-16-18(15)23-10-9-22-16/h3-5,9-10,14H,2,6-8,11-13H2,1H3,(H,24,25)
• InChIKey: SMQIJFWEQZMOQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(quinoxaline-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(quinoxaline-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(quinoxalin-5-ylcarbonyl)-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): -1.3024207
• LogD (pH = 7.4): 0.16845468
• Log P: 0.62749517
• 摩尔折射率: 106.9044 cm^3
• 极化性: 41.86364 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.79
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2