[(R)-2-[1-(2-Chloromethyl-benzoyl)-1H-indol-3-yl]-1-methyl-1-((S)-1-phenyl-ethylcarbamoyl)-ethyl]-carbamic acid benzofuran-2-ylmethyl ester | 247017-96-5

• 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: [(R)-2-[1-(2-Chloromethyl-benzoyl)-1H-indol-3-yl]-1-methyl-1-((S)-1-phenyl-ethylcarbamoyl)-ethyl]-carbamic acid benzofuran-2-ylmethyl ester
• CAS: 247017-96-5
• 化学式: C₃₈H₃₄ClN₃O₅
• 分子量: 648.158
• InChiKey: SRGJVCCOVWQFQW-IZADFHCISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.92
• 重原子数：
  47.0
• 可旋转键数：
  10.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  102.57
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  [(R)-2-[1-(2-Chloromethyl-benzoyl)-1H-indol-3-yl]-1-methyl-1-((S)-1-phenyl-ethylcarbamoyl)-ethyl]-carbamic acid benzofuran-2-ylmethyl ester 在 sodium iodide 作用下， 以 丙酮 为溶剂， 以100%的产率得到1-benzofuran-2-ylmethyl N-[(2R)-3-[1-[2-(iodomethyl)benzoyl]indol-3-yl]-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
  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：

  2-(氯甲基)苯甲酰氯 、 N-[2-(1H-吲哚-3-基)-1(R)-甲基-1-[1(S)-苯基乙基氨基甲酰]乙基]氨甲酸苯并呋喃-2-基甲基酯 在 双(三甲基硅烷基)氨基钾 作用下， 以 四氢呋喃 为溶剂， 以99%的产率得到[(R)-2-[1-(2-Chloromethyl-benzoyl)-1H-indol-3-yl]-1-methyl-1-((S)-1-phenyl-ethylcarbamoyl)-ethyl]-carbamic acid benzofuran-2-ylmethyl ester
  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