| 218933-42-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• CAS: 218933-42-7
• 化学式: C₁₉H₁₉Cl₂N₃
• 分子量: 360.286
• InChiKey: ITZZLQNUEDBLGG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  24.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  22.27
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  在 磷酸 作用下， 以 乙二醇甲醚 为溶剂， 以87%的产率得到4-(4-Benzyl-piperazin-1-yl)-5-chloro-1,3-dihydro-indol-2-one
  参考文献：
  名称：

  New generation dopaminergic agents. 5. heterocyclic bioisosteres that exploit the 3-OH-N1-phenylpiperazine dopaminergic template

  摘要：

  The synthesis of several bioisosteric analogs based on the 3-OH-N'-phenylpiperazine dopamine D-2 agonist template (i.e., 4) is described. The indolone (5) and 2-CF3-benzimidazole (13) were observed to have: excellent affinity for the D-2 receptor. Several Dq selective compounds were also identified. Molecular modeling studies and a putative bioactive conformation are discussed. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00474-0
• 作为产物：
  描述：

  4-氨基吲哚 在 N-氯代丁二酰亚胺 作用下， 以 乙腈 、 正丁醇 为溶剂， 生成
  参考文献：
  名称：

  New generation dopaminergic agents. 5. heterocyclic bioisosteres that exploit the 3-OH-N1-phenylpiperazine dopaminergic template

  摘要：

  The synthesis of several bioisosteric analogs based on the 3-OH-N'-phenylpiperazine dopamine D-2 agonist template (i.e., 4) is described. The indolone (5) and 2-CF3-benzimidazole (13) were observed to have: excellent affinity for the D-2 receptor. Several Dq selective compounds were also identified. Molecular modeling studies and a putative bioactive conformation are discussed. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00474-0