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

• ChemBase编号: 743262
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1nnc(o1)CC)CC2
• Canonical SMILES: CCc1nnc(o1)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H21N5O2/c1-2-14-20-21-15(24-14)11-22-9-7-17(8-10-22)16(23)18-12-5-3-4-6-13(12)19-17/h3-6,19H,2,7-11H2,1H3,(H,18,23)
• InChIKey: ZCSIFEPFYKGOKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9329858
• LogD (pH = 7.4): 0.17197688
• Log P: 0.24269648
• 摩尔折射率: 93.9794 cm^3
• 极化性: 33.956863 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: 1.53
• LOG S: -2.89
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 3