(2S,3aR,6R,7aR)-2-((3S,5S)-5-Carbamoyl-3-methoxycarbonyl-pyrrolidin-3-ylcarbamoyl)-6-{[(3S,5S,8S)-8-(4-hydroxy-benzyl)-7,10-dioxo-2,6,9-triaza-spiro[4.5]decane-3-carbonyl]-amino}-octahydro-indole-6-carboxylic acid methyl ester | 773894-73-8

• 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: (2S,3aR,6R,7aR)-2-((3S,5S)-5-Carbamoyl-3-methoxycarbonyl-pyrrolidin-3-ylcarbamoyl)-6-{[(3S,5S,8S)-8-(4-hydroxy-benzyl)-7,10-dioxo-2,6,9-triaza-spiro[4.5]decane-3-carbonyl]-amino}-octahydro-indole-6-carboxylic acid methyl ester
• CAS: 773894-73-8
• 化学式: C₃₃H₄₄N₈O₁₀
• 分子量: 712.76
• InChiKey: UJQYEOZLIACVHT-MQMCIRJGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.92
• 重原子数：
  51.0
• 可旋转键数：
  9.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  268.41
• 氢给体数：
  9.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  (2S,3aR,6R,7aR)-2-((3S,5S)-5-Carbamoyl-3-methoxycarbonyl-pyrrolidin-3-ylcarbamoyl)-6-{[(3S,5S,8S)-8-(4-hydroxy-benzyl)-7,10-dioxo-2,6,9-triaza-spiro[4.5]decane-3-carbonyl]-amino}-octahydro-indole-6-carboxylic acid methyl ester 在 哌啶 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 240.0h， 以3 mg的产率得到
  参考文献：
  名称：

  Synthesis of a Bis-amino Acid that Creates a Sharp Turn

  摘要：

  The synthesis of a new bis-amino acid 1 is presented. This monomer is designed to create a tightly curved structure when assembled into oligomers. The monomer is demonstrated to couple to the previously developed monomer 2 through pairs of amide bonds to create a strongly bent spiro-ladder oligomer. The structure of oligomer 3 was determined in aqueous solution using two-dimensional NMR.

  DOI：

  10.1021/ol048585f
• 作为产物：
  描述：

  (2S,4R,7R,9R)-1-benzyl-2,7-dimethyl-7-(9-phenyl-9H-fluoren-9-ylamino)-octahydroindole-1,2,7-tricarboxylate 在 lithium hydroxide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 24.0h， 生成 (2S,3aR,6R,7aR)-2-((3S,5S)-5-Carbamoyl-3-methoxycarbonyl-pyrrolidin-3-ylcarbamoyl)-6-{[(3S,5S,8S)-8-(4-hydroxy-benzyl)-7,10-dioxo-2,6,9-triaza-spiro[4.5]decane-3-carbonyl]-amino}-octahydro-indole-6-carboxylic acid methyl ester
  参考文献：
  名称：

  Synthesis of a Bis-amino Acid that Creates a Sharp Turn

  摘要：

  The synthesis of a new bis-amino acid 1 is presented. This monomer is designed to create a tightly curved structure when assembled into oligomers. The monomer is demonstrated to couple to the previously developed monomer 2 through pairs of amide bonds to create a strongly bent spiro-ladder oligomer. The structure of oligomer 3 was determined in aqueous solution using two-dimensional NMR.

  DOI：

  10.1021/ol048585f