| 1146142-22-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1146142-22-4
• 化学式: Br*C₆H₁₃O₃S
• 分子量: 245.137
• InChiKey: HYHALGGYNQXTPA-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.69
• 重原子数：
  11.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  43.37
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  、 2-丁烯酸,4-(4-甲基苯基)-4-羰基-,乙基酯,(2E)- 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 0.17h， 以90%的产率得到1-(4-methylbenzoyl)cyclopropane-2,3-dicarboxylic acid diethyl ester
  参考文献：
  名称：

  Design, synthesis and conformational analysis of turn inducer cyclopropane scaffolds: microwave assisted amidation of unactivated esters on catalytic solid support to obtain γ-turn mimic scaffolds

  摘要：

  Novel constrained 1-aroyl-cyclopropane-2,3-cis-dicarboxylic acid bis-[(2-hydroxy-ethyl)-amides] (17a-e) with varied torsional angles have been synthesized in high yield from unactivated esters of 1-aroyl-2,3-cis-diethoxycarbonylcyclopropanes (15a-e) on a catalytic solid support with reduced reaction times by using the monomode-microwave irradiation; 15a-e were obtained by diastereoselective ethoxycarbonylmethylene transfer from a sulfur ylide to ethyl beta-aroylacrylates (10a-e). Torsional angles and interatomic distance measurements on the energy minimized structures of the obtained molecules (17a-e, DFT, B3LYP/6-31G* level) have established these molecules as valuable gamma-turn mimic scaffolds. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.10.058