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

• ChemBase编号: 456728
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1nc3c(nc1)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1cnc3c(n1)cccc3)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H24N6O/c29-21(15-5-6-15)28-10-7-18-20(25-14-24-18)22(28)8-11-27(12-9-22)19-13-23-16-3-1-2-4-17(16)26-19/h1-4,13-15H,5-12H2,(H,24,25)
• InChIKey: HFZAOLRYYNRISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(quinoxalin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(quinoxalin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-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: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2264436
• LogD (pH = 7.4): 1.6697812
• Log P: 1.6818868
• 摩尔折射率: 109.6965 cm^3
• 极化性: 42.87097 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.64
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2