4-Cyanomethyl-2-[4-(4-phenyl-5-trifluoromethyl-thiophen-2-ylmethoxy)-phenyl]-pyrrolidine-1-carboxylic acid tert-butyl ester | 899808-40-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-Cyanomethyl-2-[4-(4-phenyl-5-trifluoromethyl-thiophen-2-ylmethoxy)-phenyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
• CAS: 899808-40-3
• 化学式: C₂₉H₂₉F₃N₂O₃S
• 分子量: 542.622
• InChiKey: XVSWYYKPILTFCC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.22
• 重原子数：
  38.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  62.56
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  4-Cyanomethyl-2-[4-(4-phenyl-5-trifluoromethyl-thiophen-2-ylmethoxy)-phenyl]-pyrrolidine-1-carboxylic acid tert-butyl ester 在 氢氧化钾 作用下， 以 甲醇 为溶剂， 以100%的产率得到4-Carboxymethyl-2-[4-(4-phenyl-5-trifluoromethyl-thiophen-2-ylmethoxy)-phenyl]-pyrrolidine-1-carboxylic acid tert-butyl 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：

  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 咪唑 、 盐酸 、 4-二甲氨基吡啶 、 sodium hydroxide 、 sodium tetrahydroborate 、 Meerwein's salt 、 碘 、 三乙胺 、 三苯基膦 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 、 水 、 二甲基亚砜 为溶剂， 生成 4-Cyanomethyl-2-[4-(4-phenyl-5-trifluoromethyl-thiophen-2-ylmethoxy)-phenyl]-pyrrolidine-1-carboxylic acid tert-butyl 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