| 1159614-79-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 1159614-79-5
• 化学式: C₂₁H₃₃N₃O₂
• 分子量: 359.512
• InChiKey: QPXAYDGEECJSQJ-WOJBJXKFSA-N

物化性质

• 沸点：
  545.7±50.0 °C(predicted)
• 密度：
  1.080±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.73
• 重原子数：
  26.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  58.8
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 叔丁基锂 作用下， 以 四氢呋喃 为溶剂， 以99%的产率得到(4aR,11bR)-4-propyl-2,3,4a,5,6,8,9,11b-octahydroisoindolo[5,6-h][1,4]benzoxazin-10-one
  参考文献：
  名称：

  Modulations of the amide function of the preferential dopamine D3 agonist (R,R)-S32504: Improvements of affinity and selectivity for D3 versus D2 receptors

  摘要：

  Starting with the preferential dopamine (DA) D(3) agonist S32504, we prepared two series of derivatives of the general formula I-A and I-B, in an effort to improve both potency and selectivity. For the first set of derivatives, where the primary amide function of S32504 was replaced by either secondary and tertiary amide or ester, acid, nitrile and ketone, no improvement was obtained. Conversely, when the primary amide function was integrated in a lactam ring, an enhancement of affinity and selectivity was attained for the five-membered ring lactam but also for its five-membered ring lactone analogue. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.015
• 作为产物：
  描述：

  (4aR,10bR)-8-cyano-N,N-diethyl-4-propyl-3,4,4a,5,6,10b-hexahydro-2H-naphtho[1,2-b][1,4]oxazine-9-carboxamide 在 氢气 、 镍 作用下， 以 甲醇 为溶剂， 以31%的产率得到
  参考文献：
  名称：

  Modulations of the amide function of the preferential dopamine D3 agonist (R,R)-S32504: Improvements of affinity and selectivity for D3 versus D2 receptors

  摘要：

  Starting with the preferential dopamine (DA) D(3) agonist S32504, we prepared two series of derivatives of the general formula I-A and I-B, in an effort to improve both potency and selectivity. For the first set of derivatives, where the primary amide function of S32504 was replaced by either secondary and tertiary amide or ester, acid, nitrile and ketone, no improvement was obtained. Conversely, when the primary amide function was integrated in a lactam ring, an enhancement of affinity and selectivity was attained for the five-membered ring lactam but also for its five-membered ring lactone analogue. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.015