1-allyl-2,2-dimethylsuccinate

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 1-allyl-2,2-dimethylsuccinate
• 英文别名: 3,3-Dimethyl-4-oxo-4-prop-2-enoxybutanoic acid；3,3-dimethyl-4-oxo-4-prop-2-enoxybutanoic acid
• 化学式: C₉H₁₄O₄
• 分子量: 186.208
• InChiKey: KCYDYIBYTPIDOS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  13
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-allyl-2,2-dimethylsuccinate 在 草酰氯 作用下， 以 苯 为溶剂， 生成 3-Chlorocarbonyl-2,2-dimethyl-propionic acid allyl ester
  参考文献：
  名称：

  3,28-Di-O-(dimethylsuccinyl)-betulin isomers as anti-HIV agents1

  摘要：

  Four isomers of 3,28-di-O-(dimethylsuccinyl)-betulin were prepared and evaluated for anti-HIV activity against HIV-1 replication in H9 lymphocyte cells. 3-O-(3', 3'-Dimethylsuccinyl)-28-O-(2", 2"-dimethylsuccinyl)-betulin (11) was the most potent anti-HIV compound with an EC50 value of 0.00087 muM and a TI value of 42,400. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00635-1
• 作为产物：
  描述：

  2,2-二甲基琥珀酸 、 烯丙醇 在 吡啶 作用下， 以37%的产率得到1-allyl-2,2-dimethylsuccinate
  参考文献：
  名称：

  3,28-Di-O-(dimethylsuccinyl)-betulin isomers as anti-HIV agents1

  摘要：

  Four isomers of 3,28-di-O-(dimethylsuccinyl)-betulin were prepared and evaluated for anti-HIV activity against HIV-1 replication in H9 lymphocyte cells. 3-O-(3', 3'-Dimethylsuccinyl)-28-O-(2", 2"-dimethylsuccinyl)-betulin (11) was the most potent anti-HIV compound with an EC50 value of 0.00087 muM and a TI value of 42,400. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00635-1