methyl (2S)-1-[4-(3-(4-[3-(5-[(2S)-2-(methoxycarbonyl)tetrahydro-1H-1-pyrrolyl]carbonyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)phenoxy]butoxy)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]carbonyltetrahydro-1H-2-pyrrolecarboxylate | 1315247-98-3

• 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: methyl (2S)-1-[4-(3-(4-[3-(5-[(2S)-2-(methoxycarbonyl)tetrahydro-1H-1-pyrrolyl]carbonyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)phenoxy]butoxy)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]carbonyltetrahydro-1H-2-pyrrolecarboxylate
• 英文别名: methyl (2S)-1-[4-[3-[4-[3-[5-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]butoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonyl]pyrrolidine-2-carboxylate
• CAS: 1315247-98-3
• 化学式: C₄₀H₄₈N₆O₈S₂
• 分子量: 804.989
• InChiKey: FJPAJIWHACFWBH-KHPGBXOLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  56
• 可旋转键数：
  15
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  224
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  间羟基苯甲醛 在 cerium(III) chloride heptahydrate 、 potassium carbonate 、 potassium iodide 作用下， 以 乙腈 为溶剂， 反应 48.0h， 生成 methyl (2S)-1-[4-(3-(4-[3-(5-[(2S)-2-(methoxycarbonyl)tetrahydro-1H-1-pyrrolyl]carbonyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)phenoxy]butoxy)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]carbonyltetrahydro-1H-2-pyrrolecarboxylate
  参考文献：
  名称：

  Synthesis and biological evaluation of conformationally flexible as well as restricted dimers of monastrol and related dihydropyrimidones

  摘要：

  A series of conformationally flexible and restricted dimers of monastrol as well as related dihydropyrimidones have been synthesized by employing one-pot Biginelli multicomponent reaction. These dimers have been evaluated for cytotoxic potency against selected human cancer cell lines and some of the compounds have exhibited more cytotoxic potency than the parent monastrol. Further. the DNA binding ability by thermal denaturation studies and antimicrobial activities of these compounds are also discussed. (C) 2011 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2011.04.048