JDL 03

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: JDL 03
• 英文别名: 1-[4-(3-Methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylthiourea
• 化学式: C₁₆H₂₀N₄O₂S₂
• 分子量: 364.492
• InChiKey: YNGWXDGNCXAIGK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  124
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  异硫氰酸异丙酯 、 4-(3'-methylphenylamino)pyrid-3-ylsulfonamide sodium salt 以 水 、 丙酮 为溶剂， 反应 2.0h， 以64.3%的产率得到JDL 03
  参考文献：
  名称：

  Isosterism among analogues of torasemide: conformational, electronic and lipophilicity properties

  摘要：

  The structures, electronic (charges, molecular electrostatic potential, molecular orbitals) and lipophilic properties of three isostere analogues of torasemide were determined and the influence of the replacement of the sulfonyl urea group on the conformation and electronic properties of the molecules is discussed. Lipophilicity of the compounds seems to be the most discriminating property along the series and affects their pharmacological activities. (C) 2000 Editions scientifiques et medicales Elsevier SAS.

  DOI：

  10.1016/s0223-5234(00)01174-0

文献信息

• Isosterism among analogues of torasemide: conformational, electronic and lipophilicity properties
  作者：Johan Wouters、Catherine Michaux、François Durant、Jean Michel Dogné、Jacques Delarge、Bernard Masereel

  DOI：10.1016/s0223-5234(00)01174-0

  日期：2000.10

  The structures, electronic (charges, molecular electrostatic potential, molecular orbitals) and lipophilic properties of three isostere analogues of torasemide were determined and the influence of the replacement of the sulfonyl urea group on the conformation and electronic properties of the molecules is discussed. Lipophilicity of the compounds seems to be the most discriminating property along the series and affects their pharmacological activities. (C) 2000 Editions scientifiques et medicales Elsevier SAS.