[{2-[(3-[(1E)-3-tert-butoxy-3-oxoprop-1-enyl]-8-{[(4-tert-butyl-1,3-thiazol-2-yl)amino]carbonyl}-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3,6-dihydropyridin-1(2H)yl]-2-oxoethyl}(methyl)amino]acetic acid | 881997-46-2

• 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: [{2-[(3-[(1E)-3-tert-butoxy-3-oxoprop-1-enyl]-8-{[(4-tert-butyl-1,3-thiazol-2-yl)amino]carbonyl}-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3,6-dihydropyridin-1(2H)yl]-2-oxoethyl}(methyl)amino]acetic acid
• CAS: 881997-46-2
• 化学式: C₃₃H₄₀N₆O₇S
• 分子量: 664.783
• InChiKey: DOBPFELLDIDCPW-CMDGGOBGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.69
• 重原子数：
  47.0
• 可旋转键数：
  9.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  163.51
• 氢给体数：
  2.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  [{2-[(3-[(1E)-3-tert-butoxy-3-oxoprop-1-enyl]-8-{[(4-tert-butyl-1,3-thiazol-2-yl)amino]carbonyl}-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3,6-dihydropyridin-1(2H)yl]-2-oxoethyl}(methyl)amino]acetic acid 在 三氟乙酸 作用下， 以152 mg的产率得到(2E)-3-[8-{[(4-tert-butyl-1,3-thiazol-2-yl)amino]carbonyl}-2-(1-{[(carboxymethyl)(methyl)amino]acetyl}-1,2,3,6-tetrahydropyridin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylic acid trifluoroacetate
  参考文献：
  名称：

  MexAB-OprM specific efflux pump inhibitors in Pseudomonas aeruginosa. Part 5: Carbon-substituted analogues at the C-2 position

  摘要：

  A series of 4-oxo-4-1-pyrido[1,2-a]pyimidine derivatives, derivatized at the 2-position with carbon-linked substituents, were synthesized and evaluated for their ability to potentiate the activity of the fluoroquinolone levofloxacin (LVFX) and the anti-pseudomonas beta-lactam aztreonarn (AZT) in Pseudomonas aeruginosa. Palladium-catalyzed cross-coupling methods were applied for the incorporation of aliphatic and aromatic substituents. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.10.043
• 作为产物：
  描述：

  methyl 2-[1-(tert-butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl]-3-[(1E)-3-tert-butoxy-3-oxoprop-1-enyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-8-carboxylate 在 sodium hydroxide 、 双(2-氧代-3-恶唑烷基)次磷酰氯 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 甲苯 为溶剂， 反应 20.5h， 生成 [{2-[(3-[(1E)-3-tert-butoxy-3-oxoprop-1-enyl]-8-{[(4-tert-butyl-1,3-thiazol-2-yl)amino]carbonyl}-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-3,6-dihydropyridin-1(2H)yl]-2-oxoethyl}(methyl)amino]acetic acid
  参考文献：
  名称：

  MexAB-OprM specific efflux pump inhibitors in Pseudomonas aeruginosa. Part 5: Carbon-substituted analogues at the C-2 position

  摘要：

  A series of 4-oxo-4-1-pyrido[1,2-a]pyimidine derivatives, derivatized at the 2-position with carbon-linked substituents, were synthesized and evaluated for their ability to potentiate the activity of the fluoroquinolone levofloxacin (LVFX) and the anti-pseudomonas beta-lactam aztreonarn (AZT) in Pseudomonas aeruginosa. Palladium-catalyzed cross-coupling methods were applied for the incorporation of aliphatic and aromatic substituents. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.10.043