1-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 620024
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n12c(CC(=O)N3CCC4(C(=O)Nc5c(N4)cccc5)CC3)cnc1cccc2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)Cc1cnc2n1cccc2
• InChI: InChI=1S/C21H21N5O2/c27-19(13-15-14-22-18-7-3-4-10-26(15)18)25-11-8-21(9-12-25)20(28)23-16-5-1-2-6-17(16)24-21/h1-7,10,14,24H,8-9,11-13H2,(H,23,28)
• InChIKey: KJUOMBWUVKVNPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(imidazo[1,2-a]pyridin-3-ylacetyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26951036
• LogD (pH = 7.4): 0.377463
• Log P: 0.4075555
• 摩尔折射率: 108.7956 cm^3
• 极化性: 39.706165 Å^3
• 极化表面积: 78.74 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: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.26
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 2