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

• ChemBase编号: 313295
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1nc3c(nc1)cccc3)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1cnc3c(n1)cccc3)nc[nH]2
• InChI: InChI=1S/C21H24N6O2/c1-29-13-19(28)27-9-6-17-20(24-14-23-17)21(27)7-10-26(11-8-21)18-12-22-15-4-2-3-5-16(15)25-18/h2-5,12,14H,6-11,13H2,1H3,(H,23,24)
• InChIKey: KZUVXSSTFLJILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(quinoxalin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1'-(quinoxalin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-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: 12.349955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27254006
• LogD (pH = 7.4): 0.7158642
• Log P: 0.727969
• 摩尔折射率: 108.7507 cm^3
• 极化性: 42.451523 Å^3
• 极化表面积: 87.24 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: 0.24
• LOG S: -3.58
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3