[(5R,8R,11R,11aS)-5-(hydroxymethyl)-2,3-dimethoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-8,9,10,11,11a,12-hexahydro-5H-azepino[1,2-b]isoquinolin-11-yl] methanesulfonate | 1056885-28-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: [(5R,8R,11R,11aS)-5-(hydroxymethyl)-2,3-dimethoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-8,9,10,11,11a,12-hexahydro-5H-azepino[1,2-b]isoquinolin-11-yl] methanesulfonate
• CAS: 1056885-28-9
• 化学式: C₂₃H₃₄N₂O₉S
• 分子量: 514.597
• InChiKey: PSNKVGCZVRHZCO-VSZNYVQBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  35
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  149
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  [(5R,8R,11R,11aS)-5-(hydroxymethyl)-2,3-dimethoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-8,9,10,11,11a,12-hexahydro-5H-azepino[1,2-b]isoquinolin-11-yl] methanesulfonate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  RCM-mediated stereoselective synthesis of three novel tetrahydroisoquinoline tetracyclic core frameworks

  摘要：

  Three novel tetrahydroisoquinoline tetracyclic core frameworks were sterectselectively synthesized. The key steps included a ring-closing metathesis (RCM)-mediated cyclization and a subsequent intramolecular S(N)2 N(O)-substituted reaction. This simple method for tetracyclic core synthesis facilitates the further exploration of the chemical space of tetrahydroisoquinoline alkaloids. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.06.094
• 作为产物：
  描述：

  [(5R,11R,11aS)-2,3-dimethoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5-(phenylmethoxymethyl)-10,11,11a,12-tetrahydro-5H-azepino[1,2-b]isoquinolin-11-yl] methanesulfonate 在 palladium dihydroxide 氢气 作用下， 以 甲醇 为溶剂， 反应 12.0h， 以79%的产率得到[(5R,8R,11R,11aS)-5-(hydroxymethyl)-2,3-dimethoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-8,9,10,11,11a,12-hexahydro-5H-azepino[1,2-b]isoquinolin-11-yl] methanesulfonate
  参考文献：
  名称：

  RCM-mediated stereoselective synthesis of three novel tetrahydroisoquinoline tetracyclic core frameworks

  摘要：

  Three novel tetrahydroisoquinoline tetracyclic core frameworks were sterectselectively synthesized. The key steps included a ring-closing metathesis (RCM)-mediated cyclization and a subsequent intramolecular S(N)2 N(O)-substituted reaction. This simple method for tetracyclic core synthesis facilitates the further exploration of the chemical space of tetrahydroisoquinoline alkaloids. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.06.094