| 1040411-37-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• CAS: 1040411-37-7
• 化学式: C₁₉H₃₃N₃OS
• 分子量: 351.557
• InChiKey: YVTXQFYAFSCLLG-VEXWJQHLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.15
• 重原子数：
  24.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  44.37
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  、 (R)-2-methyl-3-(2-fluoro-4-chlorophenyl)propionic acid 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-fluorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-2-methylpropane-2-sulfinamide
  参考文献：
  名称：

  Discovery of 1-{2-[(1S)-(3-Dimethylamino-propionyl)amino-2-methylpropyl]-4-methyl-phenyl}-4-[(2R)-methyl-3-(4-chlorophenyl)-propionyl]piperazine as an Orally Active Antagonist of the Melanocortin-4 Receptor for the Potential Treatment of Cachexia

  摘要：

  A potent and Selective antagonist of the melanocortin-4 receptor, 1-{2-[(IS)-(3-dimethylaminopropionyl)amino-2-methylpropyl}-6-methylphenyl}-4-[(2R)-methyl-3-(4-chlorophenyl)propionyl]pip- erazine (10d), was identified from a series piperazinebenzylamine attached with a N,N-dimethyl-beta-alanine side chain. This compound possessed high water solubility and exhibited good metabolic profiles. In animals, 10d showed moderate to good oral bioavailability and promoted food intake in tumor-bearing mice after oral administration.

  DOI：

  10.1021/jm070806a
• 作为产物：
  描述：

  1-{2-[(1S)-(S-tert-butylsulfinyl)amino-(2-methylpropyl)]-4-methylphenyl}-4-(tert-butoxycarbonyl)piperazine 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 0.75h， 生成
  参考文献：
  名称：

  Discovery of 1-{2-[(1S)-(3-Dimethylamino-propionyl)amino-2-methylpropyl]-4-methyl-phenyl}-4-[(2R)-methyl-3-(4-chlorophenyl)-propionyl]piperazine as an Orally Active Antagonist of the Melanocortin-4 Receptor for the Potential Treatment of Cachexia

  摘要：

  A potent and Selective antagonist of the melanocortin-4 receptor, 1-{2-[(IS)-(3-dimethylaminopropionyl)amino-2-methylpropyl}-6-methylphenyl}-4-[(2R)-methyl-3-(4-chlorophenyl)propionyl]pip- erazine (10d), was identified from a series piperazinebenzylamine attached with a N,N-dimethyl-beta-alanine side chain. This compound possessed high water solubility and exhibited good metabolic profiles. In animals, 10d showed moderate to good oral bioavailability and promoted food intake in tumor-bearing mice after oral administration.

  DOI：

  10.1021/jm070806a