allyl (3R,6R,7S)-7-methoxy-3,6,9-trimethyl-12-nitro-10-oxo-2,3,5,6,7,8,9,10-octahydro-4H-benzo[k][1]oxa[4,9]diazacyclododecine-4-carboxylate | 1356600-56-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮
• 英文名称: allyl (3R,6R,7S)-7-methoxy-3,6,9-trimethyl-12-nitro-10-oxo-2,3,5,6,7,8,9,10-octahydro-4H-benzo[k][1]oxa[4,9]diazacyclododecine-4-carboxylate
• CAS: 1356600-56-0
• 化学式: C₂₁H₂₉N₃O₇
• 分子量: 435.477
• InChiKey: HPYILQSZTMBRGZ-SPYBWZPUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.72
• 重原子数：
  31.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  111.45
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  allyl (3R,6R,7S)-7-methoxy-3,6,9-trimethyl-12-nitro-10-oxo-2,3,5,6,7,8,9,10-octahydro-4H-benzo[k][1]oxa[4,9]diazacyclododecine-4-carboxylate 在 tin(II) chloride dihdyrate 作用下， 以 甲醇 为溶剂， 以80%的产率得到allyl (3R,6R,7S)-12-amino-7-methoxy-3,6,9-trimethyl-10-oxo-2,3,5,6,7,8,9,10-octahydro-4H-benzo[k][1]oxa[4,9]diazacyclododecine-4-carboxylate
  参考文献：
  名称：

  Build/Couple/Pair Strategy for the Synthesis of Stereochemically Diverse Macrolactams via Head-to-Tail Cyclization

  摘要：

  A build/couple/pair (B/C/P) strategy was employed to generate a library of 7936 stereochernically diverse 12-membered macrolactams. All 8 stereoisomers of a common linear amine precursor were elaborated to form the corresponding 8 stereoisomers of two regioisomeric macrocyclic scaffolds via head-to-tail cyclization. Subsequently,these 16 scaffolds were further diversified via capping of two amine functionalities on SynPhase Lanterns. Reagents used for solid-phase diversification were selected using a sparse matrix design strategy with the aim of maximizing coverage of chemical space while adhering to a preset range of physicochemical properties.

  DOI：

  10.1021/co200161z
• 作为产物：
  描述：

  (2R,5R,6S)-tert-Butyl-2-(tert-butyldimethylsilyloxy)-4-(1-(4-methoxybenzyloxy)propan-2-ylamino)-3-methylbutyl(methyl)carbamate 在 四丁基氟化铵 、 sodium hydride 、 碳酸氢钠 、 苯甲醚 、 三氟乙酸 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 allyl (3R,6R,7S)-7-methoxy-3,6,9-trimethyl-12-nitro-10-oxo-2,3,5,6,7,8,9,10-octahydro-4H-benzo[k][1]oxa[4,9]diazacyclododecine-4-carboxylate
  参考文献：
  名称：

  Build/Couple/Pair Strategy for the Synthesis of Stereochemically Diverse Macrolactams via Head-to-Tail Cyclization

  摘要：

  A build/couple/pair (B/C/P) strategy was employed to generate a library of 7936 stereochernically diverse 12-membered macrolactams. All 8 stereoisomers of a common linear amine precursor were elaborated to form the corresponding 8 stereoisomers of two regioisomeric macrocyclic scaffolds via head-to-tail cyclization. Subsequently,these 16 scaffolds were further diversified via capping of two amine functionalities on SynPhase Lanterns. Reagents used for solid-phase diversification were selected using a sparse matrix design strategy with the aim of maximizing coverage of chemical space while adhering to a preset range of physicochemical properties.

  DOI：

  10.1021/co200161z