4-(prop-2-en-1-yl)piperidine-2,6-dione

• ChemBase编号: 159691
• 分子式: C8H11NO2
• 平均质量: 153.17844
• 单一同位素质量: 153.0789786
• SMILES: C1C(CC(=O)NC1=O)CC=C
• Canonical SMILES: C=CCC1CC(=O)NC(=O)C1
• InChI: InChI=1S/C8H11NO2/c1-2-3-6-4-7(10)9-8(11)5-6/h2,6H,1,3-5H2,(H,9,10,11)
• InChIKey: NBLMGXRDBAQIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(prop-2-en-1-yl)piperidine-2,6-dione
• IUPAC传统名: 4-(prop-2-en-1-yl)piperidine-2,6-dione
• 别名: 4-(2-Propen-1-yl)-2,6-piperidinedione; 3-Allylglutarimide

登记号

• CAS号: 918868-36-7
• PubChem SID: 162253826
• PubChem CID: 55274906

理论计算性质

• Acid pKa: 11.800156
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3232653
• LogD (pH = 7.4): 0.32324845
• Log P: 0.32326555
• 摩尔折射率: 40.6771 cm^3
• 极化性: 15.794343 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A555600

3-Allylglutarimide is used in the preparation of potent antimetastatic agents.

参考文献

• Reymond, S. et al.: Tetrahedron, 63, 5918 (2007)
• Reymond, S. et al.: Eur, J. Med Chem., 21, 4800 (2007)