2-Oxo-5-[4-(4-phenyl-5-trifluoromethyl-thiophen-2-ylmethoxy)-phenyl]-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester | 899808-30-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-Oxo-5-[4-(4-phenyl-5-trifluoromethyl-thiophen-2-ylmethoxy)-phenyl]-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester
• CAS: 899808-30-1
• 化学式: C₃₀H₃₀F₃NO₆S
• 分子量: 589.633
• InChiKey: LFHVQGKIPGLFTA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.4
• 重原子数：
  41.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  82.14
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  2-Oxo-5-[4-(4-phenyl-5-trifluoromethyl-thiophen-2-ylmethoxy)-phenyl]-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester 在 盐酸 、 4-二甲氨基吡啶 、 Meerwein's salt 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 生成 5-[4-(4-Phenyl-5-trifluoromethyl-thiophen-2-ylmethoxy)-phenyl]-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester
  参考文献：
  名称：

  2-Aryl(pyrrolidin-4-yl)acetic acids are potent agonists of sphingosine-1-phosphate (S1P) receptors

  摘要：

  A series of 2-aryl(pyrrolidin-4-yl)acetic acids were synthesized and their biological activities were evaluated as agonists of SIP receptors. These analogs were able to induce lowering of lymphocyte counts in the peripheral blood of mice and were found to have good overall pharmacokinetic properties in rat. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.03.090
• 作为产物：
  描述：

  5-(4-羟基-苯基)-吡咯烷-2-酮 在 4-二甲氨基吡啶 、 potassium carbonate 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 二氯甲烷 、 乙腈 为溶剂， 生成 2-Oxo-5-[4-(4-phenyl-5-trifluoromethyl-thiophen-2-ylmethoxy)-phenyl]-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester
  参考文献：
  名称：

  2-Aryl(pyrrolidin-4-yl)acetic acids are potent agonists of sphingosine-1-phosphate (S1P) receptors

  摘要：

  A series of 2-aryl(pyrrolidin-4-yl)acetic acids were synthesized and their biological activities were evaluated as agonists of SIP receptors. These analogs were able to induce lowering of lymphocyte counts in the peripheral blood of mice and were found to have good overall pharmacokinetic properties in rat. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.03.090