2,2',2''-((12Z,52Z,92Z,2S,6S,10S)-2,6,10-triisopropyl-15,55,95-trimethyl-4,8,12-trioxo-11H,51H,91H-3,7,11-triaza-1(2,4),5,9(4,2)-triimidazolacyclododecaphane-11,51,91-triyl)triacetic acid | 1025079-80-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮
• 英文名称: 2,2',2''-((12Z,52Z,92Z,2S,6S,10S)-2,6,10-triisopropyl-15,55,95-trimethyl-4,8,12-trioxo-11H,51H,91H-3,7,11-triaza-1(2,4),5,9(4,2)-triimidazolacyclododecaphane-11,51,91-triyl)triacetic acid
• CAS: 1025079-80-4
• 化学式: C₃₃H₄₅N₉O₉
• 分子量: 711.775
• InChiKey: PBFDYFZGRBGZNN-HJOGWXRNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.15
• 重原子数：
  51.0
• 可旋转键数：
  9.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  252.66
• 氢给体数：
  6.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  2,2',2''-((12Z,52Z,92Z,2S,6S,10S)-2,6,10-triisopropyl-15,55,95-trimethyl-4,8,12-trioxo-11H,51H,91H-3,7,11-triaza-1(2,4),5,9(4,2)-triimidazolacyclododecaphane-11,51,91-triyl)triacetic acid 、 苯胺 在 2-氯-1,3-二甲基氯化咪唑啉 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以80%的产率得到2-[(4S,11S,18S)-13,20-bis(2-anilino-2-oxoethyl)-7,14,21-trimethyl-2,9,16-trioxo-4,11,18-tri(propan-2-yl)-3,6,10,13,17,20,22,23,24-nonazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaen-6-yl]-N-phenylacetamide
  参考文献：
  名称：

  Control of helicity in C3-symmetric systems by peptide-like β-turns

  摘要：

  Cyclic imidazole-containing hexapeptides with three arms bound to the peptide scaffold via the secondary nitrogen atoms of the imidazoles are presented; these arms, together with a part of the macrocycle, form peptide-like beta-turns making their helicity predeterminable and allowing the diastereoselective synthesis of A-metal complexes. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.02.065
• 作为产物：
  描述：

  tri-tert-butyl 2,2',2''-((12Z,52Z,92Z,2S,6S,10S)-2,6,10-triisopropyl-15,55,95-trimethyl-4,8,12-trioxo-11H,51H,91H-3,7,11-triaza-1(2,4),5,9(4,2)-triimidazolacyclododecaphane-11,51,91-triyl)triacetate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 生成 2,2',2''-((12Z,52Z,92Z,2S,6S,10S)-2,6,10-triisopropyl-15,55,95-trimethyl-4,8,12-trioxo-11H,51H,91H-3,7,11-triaza-1(2,4),5,9(4,2)-triimidazolacyclododecaphane-11,51,91-triyl)triacetic acid
  参考文献：
  名称：

  Control of helicity in C3-symmetric systems by peptide-like β-turns

  摘要：

  Cyclic imidazole-containing hexapeptides with three arms bound to the peptide scaffold via the secondary nitrogen atoms of the imidazoles are presented; these arms, together with a part of the macrocycle, form peptide-like beta-turns making their helicity predeterminable and allowing the diastereoselective synthesis of A-metal complexes. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.02.065