ethyl 2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-3-carboxylate

• ChemBase编号: 490351
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(C(=O)OCC)cccn1)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H22N4O3/c1-2-27-18(25)14-6-5-11-21-17(14)24-12-9-20(10-13-24)19(26)22-15-7-3-4-8-16(15)23-20/h3-8,11,23H,2,9-10,12-13H2,1H3,(H,22,26)
• InChIKey: BVFWGUPYJMFOJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-3-carboxylate
• 别名: ethyl 2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)nicotinate

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): 2.1937866
• LogD (pH = 7.4): 2.2671783
• Log P: 2.2682068
• 摩尔折射率: 105.4756 cm^3
• 极化性: 38.374348 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.74
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4