N'-[7-Chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1,4-dihydro-quinoline-3-carbonyl]-N'-(1-pyridin-3-yl-propyl)-hydrazinecarboxylic acid tert-butyl ester | 349112-08-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: N'-[7-Chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1,4-dihydro-quinoline-3-carbonyl]-N'-(1-pyridin-3-yl-propyl)-hydrazinecarboxylic acid tert-butyl ester
• CAS: 349112-08-9
• 化学式: C₂₈H₃₂ClN₅O₅
• 分子量: 554.046
• InChiKey: KYFMDIQGVSBKOC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.85
• 重原子数：
  39.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  124.7
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  甲烷磺酸 、 N'-[7-Chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1,4-dihydro-quinoline-3-carbonyl]-N'-(1-pyridin-3-yl-propyl)-hydrazinecarboxylic acid tert-butyl ester 以 四氢呋喃 为溶剂， 生成 7-Chloro-2-(1-pyridin-3-ylpropyl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione;methanesulfonic acid
  参考文献：
  名称：

  Synthesis of 7-chloro-2,3-dihydro-2-[1-(pyridinyl)alkyl]-pyridazino[4,5- b ]quinoline-1,4,10(5 H )-triones as NMDA glycine-site antagonists

  摘要：

  Several members of the 7-chloro-2,3-dihydro-2-[1-(pyridinyl)alkyl]-pyridazino[4,5-b]quinoline-1,4,10(5H)-triones (2) have been identified as being potent and selective NMDA glycine-site antagonists. Increasing size of the alkyl substituent on the alpha-carbon led to a progressive decrease in binding affinity. Some of these analogues possess improved drug-like properties such as cellular permeability, solubility and oral absorption. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00750-9
• 作为产物：
  描述：

  tert-butyl N-(1-pyridin-3-ylpropylideneamino)carbamate 在 palladium on activated charcoal 4-二甲氨基吡啶 、 氢气 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 18.0h， 生成 N'-[7-Chloro-4-oxo-2-(pyrrolidine-1-carbonyl)-1,4-dihydro-quinoline-3-carbonyl]-N'-(1-pyridin-3-yl-propyl)-hydrazinecarboxylic acid tert-butyl ester
  参考文献：
  名称：

  Synthesis of 7-chloro-2,3-dihydro-2-[1-(pyridinyl)alkyl]-pyridazino[4,5- b ]quinoline-1,4,10(5 H )-triones as NMDA glycine-site antagonists

  摘要：

  Several members of the 7-chloro-2,3-dihydro-2-[1-(pyridinyl)alkyl]-pyridazino[4,5-b]quinoline-1,4,10(5H)-triones (2) have been identified as being potent and selective NMDA glycine-site antagonists. Increasing size of the alkyl substituent on the alpha-carbon led to a progressive decrease in binding affinity. Some of these analogues possess improved drug-like properties such as cellular permeability, solubility and oral absorption. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00750-9