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 | 247017-97-6

• 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: 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
• CAS: 247017-97-6
• 化学式: C₃₈H₃₄IN₃O₅
• 分子量: 739.61
• InChiKey: ZVJCKCPBLNIOGL-IZADFHCISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.9
• 重原子数：
  47
• 可旋转键数：
  11
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  103
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  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 在 palladium on activated charcoal 1,4-环己二烯 作用下， 以 乙醇 、 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
• 作为产物：
  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