2-Pyrrolidin-1-yl-butyric acid ethyl ester | 1050200-52-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-Pyrrolidin-1-yl-butyric acid ethyl ester
• 英文别名: Ethyl 2-pyrrolidin-1-ylbutanoate
• CAS: 1050200-52-6
• 化学式: C₁₀H₁₉NO₂
• 分子量: 185.266
• InChiKey: WQYVXTWMTOMMQJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-Pyrrolidin-1-yl-butyric acid ethyl ester 在 lithium aluminium tetrahydride 、 sodium hydride 作用下， 生成 [4-(2-Pyrrolidin-1-yl-butoxy)-phenyl]-{2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophen-3-yl}-methanone
  参考文献：
  名称：

  Diamino benzo[b]thiophene derivatives as a novel class of active site directed thrombin inhibitors: 3. Enhancing activity by imposing conformational restriction in the C-4″ side chain1

  摘要：

  The preparation and biological evaluation of a series of benzo[b]thiophene diamine thrombin inhibitors possessing conformationally restricted C-4" linkers are reported. Compared to the parent compounds 1a/b, the unsaturated derivatives 3a/b exhibited a modest twofold increase in thrombin inhibitory activity, while the more lipophilic carbocyclic ring containing analogs 4a/b, affected an eightfold enhancement in potency. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00746-x
• 作为产物：
  描述：

  四氢吡咯 、 2-溴丁酸乙酯 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2-Pyrrolidin-1-yl-butyric acid ethyl ester
  参考文献：
  名称：

  Diamino benzo[b]thiophene derivatives as a novel class of active site directed thrombin inhibitors: 3. Enhancing activity by imposing conformational restriction in the C-4″ side chain1

  摘要：

  The preparation and biological evaluation of a series of benzo[b]thiophene diamine thrombin inhibitors possessing conformationally restricted C-4" linkers are reported. Compared to the parent compounds 1a/b, the unsaturated derivatives 3a/b exhibited a modest twofold increase in thrombin inhibitory activity, while the more lipophilic carbocyclic ring containing analogs 4a/b, affected an eightfold enhancement in potency. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00746-x