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

• ChemBase编号: 576063
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1cc3nccnc3cc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)nccn3)nc[nH]2
• InChI: InChI=1S/C20H22N6O/c1-25-9-4-16-18(24-13-23-16)20(25)5-10-26(11-6-20)19(27)14-2-3-15-17(12-14)22-8-7-21-15/h2-3,7-8,12-13H,4-6,9-11H2,1H3,(H,23,24)
• InChIKey: IYZUWNXUKNFIBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.93
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 1

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.4621162
• LogD (pH = 7.4): -0.06669486
• Log P: 0.27068722
• 摩尔折射率: 102.1558 cm^3
• 极化性: 40.016563 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 12.95562
• 质子受体: 5