dimethyl N-(3-{2-[2-(pivaloylamino)-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}-4,5,6,7-tetrahydroisobenzofuroyl)-L-glutamate | 188240-72-4

• 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: dimethyl N-(3-{2-[2-(pivaloylamino)-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}-4,5,6,7-tetrahydroisobenzofuroyl)-L-glutamate
• 英文别名: dimethyl (2S)-2-[[3-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4,5,6,7-tetrahydro-2-benzofuran-1-carbonyl]amino]pentanedioate
• CAS: 188240-72-4
• 化学式: C₃₀H₄₁N₅O₈
• 分子量: 599.684
• InChiKey: QNCVPXLZQMYLFW-FZCLLLDFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  43
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  177
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  dimethyl N-(3-{2-[2-(pivaloylamino)-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}-4,5,6,7-tetrahydroisobenzofuroyl)-L-glutamate 在 sodium hydroxide 作用下， 反应 48.0h， 以61%的产率得到N-{3-[2-(2-amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl)ethyl]-4,5,6,7-tetrahydroisobenzofuroyl}-L-glutamic acid
  参考文献：
  名称：

  Replacement of the 1‘,4‘-Phenylene Region in 5,10-Dideaza-5,6,7,8-tetrahydrofolic Acid (DDATHF) by 4,5,6,7-Tetrahydrobenzo[c]thiophene and 4,5,6,7-Tetrahydroisobenzofuran Nuclei

  摘要：

  Two new analogs of DDATHF, in which the 1',4'-phenylene unit is replaced by 4,5,6,7-tetrahydrobenzo[c]thiophene and 4,5,6,7-tetrahydroisobenzofuran nuclei, have been prepared and evaluated for in vitro cytotoxicity, GARFT inhibition, and FPGS affinity as potential antitumor agents.

  DOI：

  10.1021/jo9619903
• 作为产物：
  描述：

  2-pivaloyl-4-oxo-6-ethynylpyrido<2,3-d>pyrimidine 在 platinum(IV) oxide palladium diacetate 、 氢气 、 三乙胺 、 三(邻甲基苯基)磷 作用下， 以 甲醇 、 二氯甲烷 、 乙腈 为溶剂， 反应 48.0h， 生成 dimethyl N-(3-{2-[2-(pivaloylamino)-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}-4,5,6,7-tetrahydroisobenzofuroyl)-L-glutamate
  参考文献：
  名称：

  Replacement of the 1‘,4‘-Phenylene Region in 5,10-Dideaza-5,6,7,8-tetrahydrofolic Acid (DDATHF) by 4,5,6,7-Tetrahydrobenzo[c]thiophene and 4,5,6,7-Tetrahydroisobenzofuran Nuclei

  摘要：

  Two new analogs of DDATHF, in which the 1',4'-phenylene unit is replaced by 4,5,6,7-tetrahydrobenzo[c]thiophene and 4,5,6,7-tetrahydroisobenzofuran nuclei, have been prepared and evaluated for in vitro cytotoxicity, GARFT inhibition, and FPGS affinity as potential antitumor agents.

  DOI：

  10.1021/jo9619903