N-methyl-5-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-ylmethyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 401378
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(nc(on1)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H20N6O3/c1-18-15(24)14-20-13(26-22-14)10-23-8-6-17(7-9-23)16(25)19-11-4-2-3-5-12(11)21-17/h2-5,21H,6-10H2,1H3,(H,18,24)(H,19,25)
• InChIKey: ZNUBVCLKBOMFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-ylmethyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-ylmethyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-[(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.471839
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6119704
• LogD (pH = 7.4): 0.04731112
• Log P: 0.06752592
• 摩尔折射率: 98.2383 cm^3
• 极化性: 35.107964 Å^3
• 极化表面积: 112.39 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: 6
• 质子供体: 3
• Log P: 0.44
• LOG S: -2.17
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 3