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

• ChemBase编号: 634636
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C(C(C)C)O)CC2
• Canonical SMILES: CC(C(C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)O)C
• InChI: InChI=1S/C17H23N3O3/c1-11(2)14(21)15(22)20-9-7-17(8-10-20)16(23)18-12-5-3-4-6-13(12)19-17/h3-6,11,14,19,21H,7-10H2,1-2H3,(H,18,23)
• InChIKey: AJDGGVHLZOIBGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.659249
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.50589085
• LogD (pH = 7.4): 0.50591964
• Log P: 0.5059224
• 摩尔折射率: 89.5095 cm^3
• 极化性: 33.315205 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.14
• LOG S: -2.49
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2