| 1438898-21-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• CAS: 1438898-21-5
• 化学式: C₂₅H₂₉N₃O₆
• 分子量: 467.522
• InChiKey: UDMVLCVOGZUUMB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.45
• 重原子数：
  34.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  105.25
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 肼 作用下， 以 乙醇 为溶剂， 生成 (2-amino-ethyl)-(2-benzyloxycarbonylamino-ethyl)-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Synthesis of 12-membered macrocyclic templates and library analogs for PPI

  摘要：

  We report novel syntheses of 12-membered macrocyclic templates and a library of 4000 macrocyclic analogs. The key macrocyclization step was performed at up to 100 g scale without resorting to syringe pumps, flow reactors or large volumes of solvent. An interesting observation of considerably different permeability properties was made on diastereomeric analogs due to differences in intramolecular hydrogen bond interactions. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2013.04.058
• 作为产物：
  描述：

  苯甲氧羰酰琥珀酰亚胺 在 偶氮二甲酸二异丙酯 、 三苯基膦 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Synthesis of 12-membered macrocyclic templates and library analogs for PPI

  摘要：

  We report novel syntheses of 12-membered macrocyclic templates and a library of 4000 macrocyclic analogs. The key macrocyclization step was performed at up to 100 g scale without resorting to syringe pumps, flow reactors or large volumes of solvent. An interesting observation of considerably different permeability properties was made on diastereomeric analogs due to differences in intramolecular hydrogen bond interactions. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2013.04.058