| 247017-87-4

• 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
• CAS: 247017-87-4
• 化学式: C₄₆H₄₄N₃O₁₀P
• 分子量: 829.843
• InChiKey: DVFPUQUJYPYSIE-PWQCUWRESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.99
• 重原子数：
  60.0
• 可旋转键数：
  17.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  156.56
• 氢给体数：
  2.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  在 palladium on activated charcoal 、 1,4-环己二烯 作用下， 以42%的产率得到phosphonooxymethyl 3-[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-2-methyl-3-oxo-3-[[(1S)-1-phenylethyl]amino]propyl]indole-1-carboxylate
  参考文献：
  名称：

  Phosphate prodrugs of PD154075

  摘要：

  In the preparation of phosphate prodrugs of PD154075, several strategies of linking a phosphate group to the indole moiety were studied, A novel linker, p-hydroxymethylbenzoyloxymethoxycarbonyl was discovered to provide the phosphate prodrug of PD154075 (compound 9) with significantly increased aqueous solubility, sufficient stability in aqueous solution and good bio-reconversion in vivo, (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00183-9
• 作为产物：
  描述：

  3-[(R)-2-(Benzofuran-2-ylmethoxycarbonylamino)-2-((S)-1-phenyl-ethylcarbamoyl)-propyl]-indole-1-carboxylic acid chloromethyl ester 在 sodium iodide 作用下， 以 丙酮 、 甲苯 为溶剂， 生成
  参考文献：
  名称：

  Phosphate prodrugs of PD154075

  摘要：

  In the preparation of phosphate prodrugs of PD154075, several strategies of linking a phosphate group to the indole moiety were studied, A novel linker, p-hydroxymethylbenzoyloxymethoxycarbonyl was discovered to provide the phosphate prodrug of PD154075 (compound 9) with significantly increased aqueous solubility, sufficient stability in aqueous solution and good bio-reconversion in vivo, (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00183-9