[(S)-1-(2,3-Dihydro-benzofuran-4-yl)-pyrrolidin-3-yl]-carbamic acid tert-butyl ester | 319478-44-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 香豆素
• 英文名称: [(S)-1-(2,3-Dihydro-benzofuran-4-yl)-pyrrolidin-3-yl]-carbamic acid tert-butyl ester
• CAS: 319478-44-9
• 化学式: C₁₇H₂₄N₂O₃
• 分子量: 304.389
• InChiKey: YLGLTVAGZWPCRH-LBPRGKRZSA-N

物化性质

• 沸点：
  471.1±44.0 °C(Predicted)
• 密度：
  1.18±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.72
• 重原子数：
  22.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  50.8
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  [(S)-1-(2,3-Dihydro-benzofuran-4-yl)-pyrrolidin-3-yl]-carbamic acid tert-butyl ester 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 以100%的产率得到(S)-N-(2,3-dihydrobenzofuran-4-yl)-3-(amino)pyrrolidine
  参考文献：
  名称：

  Heterocyclic aminopyrrolidine derivatives as melatoninergic agents

  摘要：

  A series of chiral heterocyclic aminopyrrolidine derivatives was synthesized as novel melatoninergic ligands. Binding affinity assays were performed on cloned human MT1 and MT2 receptors, stably expressed in NIH3T3 cells. Compound 16 was identified as an orally bioavailable agonist at MT1 and MT2 melatonin receptors with low vasoconstrictive activity. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.09.030
• 作为产物：
  描述：

  2,3-二氢-4-羟基苯并呋喃 在 吡啶 、 palladium diacetate 、 caesium carbonate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 作用下， 以 甲苯 为溶剂， 生成 [(S)-1-(2,3-Dihydro-benzofuran-4-yl)-pyrrolidin-3-yl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Heterocyclic aminopyrrolidine derivatives as melatoninergic agents

  摘要：

  A series of chiral heterocyclic aminopyrrolidine derivatives was synthesized as novel melatoninergic ligands. Binding affinity assays were performed on cloned human MT1 and MT2 receptors, stably expressed in NIH3T3 cells. Compound 16 was identified as an orally bioavailable agonist at MT1 and MT2 melatonin receptors with low vasoconstrictive activity. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.09.030