| 1613220-27-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• CAS: 1613220-27-1
• 化学式: C₂₄H₂₈BrFN₂O₄
• 分子量: 507.4
• InChiKey: FEFRFBORSCPKEM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.85
• 重原子数：
  32.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  67.87
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 sodium hydride 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 生成 tert-butyl 7-(5-(2-fluorophenyl)-2-oxooxazolidin-3-yl)-1,2,4,5-tetrahydro-3H-benzo[d]azepine-3-carboxylate
  参考文献：
  名称：

  Lactam and oxazolidinone derived potent 5-hydroxytryptamine 6 receptor antagonists

  摘要：

  Lactam and oxazolidinone derived potent 5-hydroxytryptamine 6 (5-HT6) receptor antagonists have been disclosed. One potent member from the lactam series, racemic compound 14 (K-i of 2.6 nM in binding assay, IC50 of 15 nM in functional cAMP antagonism assay) was separated into corresponding enantiomers that displayed the effect of chirality on binding potency (K-i of 1.6 nM and 3000 nM, respectively). The potent enantiomer displayed an IC50 of 8 nM in cAMP antagonism assay, selectivity against a number of family members as well as brain permeability in rats after 6 h post oral administration. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.03.049
• 作为产物：
  描述：

  2-溴-2'-氟苯乙酮 在 sodium tetrahydroborate 、 三光气 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Lactam and oxazolidinone derived potent 5-hydroxytryptamine 6 receptor antagonists

  摘要：

  Lactam and oxazolidinone derived potent 5-hydroxytryptamine 6 (5-HT6) receptor antagonists have been disclosed. One potent member from the lactam series, racemic compound 14 (K-i of 2.6 nM in binding assay, IC50 of 15 nM in functional cAMP antagonism assay) was separated into corresponding enantiomers that displayed the effect of chirality on binding potency (K-i of 1.6 nM and 3000 nM, respectively). The potent enantiomer displayed an IC50 of 8 nM in cAMP antagonism assay, selectivity against a number of family members as well as brain permeability in rats after 6 h post oral administration. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.03.049