1-(pentan-3-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 539593
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C(CC)CC
• Canonical SMILES: CCC(N1CCC2(CC1)Nc1ccccc1NC2=O)CC
• InChI: InChI=1S/C17H25N3O/c1-3-13(4-2)20-11-9-17(10-12-20)16(21)18-14-7-5-6-8-15(14)19-17/h5-8,13,19H,3-4,9-12H2,1-2H3,(H,18,21)
• InChIKey: SMJSKNZQECRZMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973956
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.95306486
• LogD (pH = 7.4): 0.23947966
• Log P: 2.4584444
• 摩尔折射率: 88.262 cm^3
• 极化性: 32.99377 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.07
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3