4'-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 550100
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C17H21N5O2/c1-2-15-19-14(21-24-15)11-22-13-6-4-3-5-12(13)20-17(16(22)23)7-9-18-10-8-17/h3-6,18,20H,2,7-11H2,1H3
• InChIKey: MYFCTVRCOFRRMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.867253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.367347
• LogD (pH = 7.4): -1.3743216
• Log P: 0.94957554
• 摩尔折射率: 91.6748 cm^3
• 极化性: 33.955635 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.71
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 3