tert-butyl ((S)-1-((S)-3-(((2,3-dihydro-1H-inden-2-yl)methyl)carbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl)carbamate | 1028436-80-7

• 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: tert-butyl ((S)-1-((S)-3-(((2,3-dihydro-1H-inden-2-yl)methyl)carbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl)carbamate
• CAS: 1028436-80-7
• 化学式: C₃₆H₄₃N₃O₅
• 分子量: 597.755
• InChiKey: HLTUPIMIMYRTGZ-ACHIHNKUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.93
• 重原子数：
  44.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  107.97
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  tert-butyl ((S)-1-((S)-3-(((2,3-dihydro-1H-inden-2-yl)methyl)carbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl)carbamate 、 三氟乙酸 反应 0.5h， 以90%的产率得到
  参考文献：
  名称：

  Role of benzimidazole (Bid) in the δ-opioid agonist pseudopeptide H-Dmt-Tic-NH-CH2-Bid (UFP-502)☆

  摘要：

  H-Dmt-Tic-NH-CH2-Bid (UFP-502) was the first delta-opioid agonist prepared from the Dmt-Tic pharmacophore. It showed interesting pharmacological properties, such as stimulation of mRNA BDNF expression and antidepression. To evaluate the importance of 1H-benzimidazol-2-yl (Bid) in the induction of delta-agonism, it was substituted by similar heterocycles: The substitution of NH(1) by O or S transforms the reference delta-agonist into delta-antagonists. Phenyl ring of benzimidazole is not important for delta-agonism; in fact 1H-imidazole-2-yl retains delta-agonist activity. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.12.032
• 作为产物：
  描述：

  Boc-Tyr(2,6-diMe)-Tic-OH 、 茚烷-2-甲胺盐酸盐 在 1-羟基苯并三唑 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 27.0h， 以87%的产率得到tert-butyl ((S)-1-((S)-3-(((2,3-dihydro-1H-inden-2-yl)methyl)carbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl)carbamate
  参考文献：
  名称：

  Role of benzimidazole (Bid) in the δ-opioid agonist pseudopeptide H-Dmt-Tic-NH-CH2-Bid (UFP-502)☆

  摘要：

  H-Dmt-Tic-NH-CH2-Bid (UFP-502) was the first delta-opioid agonist prepared from the Dmt-Tic pharmacophore. It showed interesting pharmacological properties, such as stimulation of mRNA BDNF expression and antidepression. To evaluate the importance of 1H-benzimidazol-2-yl (Bid) in the induction of delta-agonism, it was substituted by similar heterocycles: The substitution of NH(1) by O or S transforms the reference delta-agonist into delta-antagonists. Phenyl ring of benzimidazole is not important for delta-agonism; in fact 1H-imidazole-2-yl retains delta-agonist activity. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.12.032