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

• ChemBase编号: 503293
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(c1c(nccc1)OCC)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H22N4O3/c1-2-27-17-14(6-5-11-21-17)18(25)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: OFKPVFVXTQRMSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxypyridine-3-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-ethoxypyridine-3-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2-ethoxy-3-pyridinyl)carbonyl]-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): 1.2968988
• LogD (pH = 7.4): 1.2970047
• Log P: 1.2970072
• 摩尔折射率: 104.3567 cm^3
• 极化性: 38.17415 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.36
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3