2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 684944
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1c(scc1C(=O)N)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C16H17N5O2S/c17-13(22)12-9-24-15(19-12)21-7-5-16(6-8-21)14(23)18-10-3-1-2-4-11(10)20-16/h1-4,9,20H,5-8H2,(H2,17,22)(H,18,23)
• InChIKey: YVRKOCCWUBEDIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.94965
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.110669
• LogD (pH = 7.4): 1.1106689
• Log P: 1.1106702
• 摩尔折射率: 93.9332 cm^3
• 极化性: 33.68883 Å^3
• 极化表面积: 100.35 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: 3
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.85
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 2