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

• ChemBase编号: 499760
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H23N3O2S/c1-3-14-13(2)26-12-15(14)18(24)23-10-8-20(9-11-23)19(25)21-16-6-4-5-7-17(16)22-20/h4-7,12,22H,3,8-11H2,1-2H3,(H,21,25)
• InChIKey: JQBNZBFHUNCZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethyl-5-methylthiophene-3-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(4-ethyl-5-methylthiophene-3-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(4-ethyl-5-methyl-3-thienyl)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: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1053782
• LogD (pH = 7.4): 3.1053767
• Log P: 3.1053782
• 摩尔折射率: 106.7926 cm^3
• 极化性: 38.723602 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.45
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2