1-(1H-indole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 409621
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc3c([nH]cc3)cc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H20N4O2/c26-19(15-5-6-16-14(13-15)7-10-22-16)25-11-8-21(9-12-25)20(27)23-17-3-1-2-4-18(17)24-21/h1-7,10,13,22,24H,8-9,11-12H2,(H,23,27)
• InChIKey: GLKTWTKUEUQCCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(1H-indole-5-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(1H-indol-5-ylcarbonyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973235
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8198472
• LogD (pH = 7.4): 1.8198459
• Log P: 1.8198473
• 摩尔折射率: 106.0748 cm^3
• 极化性: 39.886063 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.34
• LOG S: -2.97
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 1