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

• ChemBase编号: 779843
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c2nccnc2ccc1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C21H19N5O2/c27-19(14-4-3-7-17-18(14)23-11-10-22-17)26-12-8-21(9-13-26)20(28)24-15-5-1-2-6-16(15)25-21/h1-7,10-11,25H,8-9,12-13H2,(H,24,28)
• InChIKey: FLHUAERBSZTSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(quinoxaline-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(quinoxaline-5-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(5-quinoxalinylcarbonyl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0469142
• LogD (pH = 7.4): 1.0469165
• Log P: 1.0469179
• 摩尔折射率: 106.3807 cm^3
• 极化性: 40.414867 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: -0.27
• LOG S: -3.0
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 1