(S)-3-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-7-(3-o-tolyl-ureido)-heptanoic acid 2-trimethylsilanyl-ethyl ester | 290310-68-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: (S)-3-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-7-(3-o-tolyl-ureido)-heptanoic acid 2-trimethylsilanyl-ethyl ester
• 英文别名: 2-trimethylsilylethyl (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate
• CAS: 290310-68-8
• 化学式: C₄₃H₆₁N₅O₆Si
• 分子量: 772.073
• InChiKey: DYSKPXMXNDFVEO-ISWPBEOZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.08
• 重原子数：
  55
• 可旋转键数：
  19
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  151
• 氢给体数：
  5
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (S)-3-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-7-(3-o-tolyl-ureido)-heptanoic acid 2-trimethylsilanyl-ethyl ester 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 以78%的产率得到(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid
  参考文献：
  名称：

  The design and synthesis of the high efficacy, non-peptide CCK 1 receptor agonist PD 170292

  摘要：

  The design, synthesis and biological actions of a novel, non-peptide CCK1 receptor agonist (PD 170292) which exhibits a similar pharmacological profile to the CCK analogue JMV180 is reported. PD 170292 was designed based on a consideration of the structures of a peptide based CCK1 receptor selective agonist and a peptoid CCK2 receptor selective antagonist. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00198-0
• 作为产物：
  描述：

  邻甲苯异氰酸酯 在 甲酸 、 TEA 、 silver benzoate 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 (S)-3-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-7-(3-o-tolyl-ureido)-heptanoic acid 2-trimethylsilanyl-ethyl ester
  参考文献：
  名称：

  The design and synthesis of the high efficacy, non-peptide CCK 1 receptor agonist PD 170292

  摘要：

  The design, synthesis and biological actions of a novel, non-peptide CCK1 receptor agonist (PD 170292) which exhibits a similar pharmacological profile to the CCK analogue JMV180 is reported. PD 170292 was designed based on a consideration of the structures of a peptide based CCK1 receptor selective agonist and a peptoid CCK2 receptor selective antagonist. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00198-0