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

• ChemBase编号: 564289
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(noc1CC(C)C)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C19H25N5O2/c1-13(2)11-17-21-16(23-26-17)12-24-9-7-19(8-10-24)18(25)20-14-5-3-4-6-15(14)22-19/h3-6,13,22H,7-12H2,1-2H3,(H,20,25)
• InChIKey: RXEZNAGMFNFUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(5-isobutyl-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: 12.973748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4183062
• LogD (pH = 7.4): 1.9790877
• Log P: 2.245021
• 摩尔折射率: 103.0032 cm^3
• 极化性: 37.62897 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.85
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4