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

• ChemBase编号: 388902
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: c1(nc(on1)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1)C(=O)N
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C16H18N6O3/c17-13(23)14-19-12(25-21-14)9-22-7-5-16(6-8-22)15(24)18-10-3-1-2-4-11(10)20-16/h1-4,20H,5-9H2,(H2,17,23)(H,18,24)
• InChIKey: NUCASMLVPJUJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 5-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-ylmethyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 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: 12.118176
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.84799945
• LogD (pH = 7.4): -0.18830353
• Log P: -0.16806094
• 摩尔折射率: 93.3416 cm^3
• 极化性: 33.280502 Å^3
• 极化表面积: 126.38 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: 0.1
• LOG S: -3.09
• 极化表面积: 126.38 Å^2
• 可自由旋转的化学键: 3