4-[Decyl-(4-{4-[decyl-(4-{4-[decyl-(4-nitro-benzoyl)-amino]-benzoylamino}-benzoyl)-amino]-benzoylamino}-benzoyl)-amino]-benzoic acid ethyl ester | 875573-83-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-[Decyl-(4-{4-[decyl-(4-{4-[decyl-(4-nitro-benzoyl)-amino]-benzoylamino}-benzoyl)-amino]-benzoylamino}-benzoyl)-amino]-benzoic acid ethyl ester
• 英文别名: ethyl 4-[decyl-[4-[[4-[decyl-[4-[[4-[decyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoyl]amino]benzoyl]amino]benzoate
• CAS: 875573-83-4
• 化学式: C₇₄H₉₄N₆O₉
• 分子量: 1211.6
• InChiKey: VTGZRBOYWUGIFE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.64
• 重原子数：
  89.0
• 可旋转键数：
  40.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  188.57
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  4-[Decyl-(4-{4-[decyl-(4-{4-[decyl-(4-nitro-benzoyl)-amino]-benzoylamino}-benzoyl)-amino]-benzoylamino}-benzoyl)-amino]-benzoic acid ethyl ester 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 反应 14.0h， 以77%的产率得到4-[(4-{4-[(4-{4-[(4-Amino-benzoyl)-decyl-amino]-benzoylamino}-benzoyl)-decyl-amino]-benzoylamino}-benzoyl)-decyl-amino]-benzoic acid ethyl ester
  参考文献：
  名称：

  Construction of macrocyclic structure using conformational properties of secondary and tertiary aromatic amides

  摘要：

  A large macrocyclic compound with six para-phenylene rings and six amide moieties, which are alternately secondary and tertiary, was synthesized. In a stepwise synthesis, the final cyclization step was successful because a combination of three tertiary amides, which prefer a cis conformation, and two linear secondary amides would arrange both amino and carboxyl ends close to each other, while various sizes of macrocyclic compounds including the target cyclic trimer were generated in one-pot synthesis where three secondary amide bonds were formed. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2005.11.084
• 作为产物：
  描述：

  1-碘癸烷 在 palladium on activated charcoal 吡啶 、 sodium hydroxide 、 氢气 、 chlorotriphenylphosphonium chloride 作用下， 以 六甲基磷酰三胺 、 乙醇 、 氯仿 为溶剂， 反应 11.5h， 生成 4-[Decyl-(4-{4-[decyl-(4-{4-[decyl-(4-nitro-benzoyl)-amino]-benzoylamino}-benzoyl)-amino]-benzoylamino}-benzoyl)-amino]-benzoic acid ethyl ester
  参考文献：
  名称：

  Construction of macrocyclic structure using conformational properties of secondary and tertiary aromatic amides

  摘要：

  A large macrocyclic compound with six para-phenylene rings and six amide moieties, which are alternately secondary and tertiary, was synthesized. In a stepwise synthesis, the final cyclization step was successful because a combination of three tertiary amides, which prefer a cis conformation, and two linear secondary amides would arrange both amino and carboxyl ends close to each other, while various sizes of macrocyclic compounds including the target cyclic trimer were generated in one-pot synthesis where three secondary amide bonds were formed. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2005.11.084