| 929039-04-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• CAS: 929039-04-3
• 化学式: C₂₂H₁₉ClFNO₅S
• 分子量: 463.914
• InChiKey: HCZOCFIJVMXTGP-CYBMUJFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.12
• 重原子数：
  31.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  82.44
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 sodium hydroxide 作用下， 以 四氢呋喃 为溶剂， 以50%的产率得到LI7K2MH2IJ
  参考文献：
  名称：

  In vitro biotransformations of the prostaglandin D2 (DP) antagonist MK-0524 and synthesis of metabolites

  摘要：

  Metabolites of the potent DP antagonist, MK-0524, were generated using in vitro systems including hepatic microsomes and hepatocytes. Four metabolites (two hydroxylated diastereomers, a ketone and an acyl glucuronide) were characterized by LC-MS/MS and H-1 NMR. Larger quantities of these metabolites were prepared by either organic synthesis or biosynthetically to be used as standards in other studies. The propensity for covalent binding was assessed and was found to be acceptable (< 50 pmol-equiv/mg protein). (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.055
• 作为产物：
  描述：

  [(R)-5-Bromo-4-(4-chloro-benzyl)-7-fluoro-1,2,3,4-tetrahydro-cyclopenta[b]indol-3-yl]-acetic acid methyl ester 在 N-甲基吡咯烷酮 、 copper(l) iodide 、 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 四氢呋喃 、 水 为溶剂， 生成
  参考文献：
  名称：

  In vitro biotransformations of the prostaglandin D2 (DP) antagonist MK-0524 and synthesis of metabolites

  摘要：

  Metabolites of the potent DP antagonist, MK-0524, were generated using in vitro systems including hepatic microsomes and hepatocytes. Four metabolites (two hydroxylated diastereomers, a ketone and an acyl glucuronide) were characterized by LC-MS/MS and H-1 NMR. Larger quantities of these metabolites were prepared by either organic synthesis or biosynthetically to be used as standards in other studies. The propensity for covalent binding was assessed and was found to be acceptable (< 50 pmol-equiv/mg protein). (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.055