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

• ChemBase编号: 334174
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(nc(sc1)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H18N4O2S/c1-11-18-14(10-24-11)15(22)21-8-6-17(7-9-21)16(23)19-12-4-2-3-5-13(12)20-17/h2-5,10,20H,6-9H2,1H3,(H,19,23)
• InChIKey: BDGKNBULPIPESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1,3-thiazole-4-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-methyl-1,3-thiazole-4-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)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: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88879025
• LogD (pH = 7.4): 0.8887918
• Log P: 0.88879323
• 摩尔折射率: 94.2654 cm^3
• 极化性: 34.288948 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.09
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 1