| 1610775-08-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氢异喹啉
• CAS: 1610775-08-0
• 化学式: C₂₄H₂₀BrNO₃
• 分子量: 450.332
• InChiKey: FTMDMTLAJCBGPX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.34
• 重原子数：
  29.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  40.05
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 sodium tetrahydroborate 、 lithium aluminium tetrahydride 、 di-tert-butyl(methyl)phosphonium tetrafluoroborate salt 、 palladium 10% on activated carbon 、 氢气 、 palladium diacetate 、 potassium carbonate 、 potassium iodide 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 二甲基亚砜 、 乙腈 为溶剂， 反应 31.85h， 生成 13-Methyl-19-prop-2-enoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene
  参考文献：
  名称：

  Evaluation of structural effects on 5-HT2A receptor antagonism by aporphines: Identification of a new aporphine with 5-HT2A antagonist activity

  摘要：

  A set of aporphine analogs related to nantenine was evaluated for antagonist activity at 5-HT2A and alpha(1A) adrenergic receptors.With regards to 5-HT2A receptor antagonism, a C2 allyl group is detrimental to activity. The chiral center of nantenine is not important for 5-HT2A antagonist activity, however the N6 nitrogen atom is a critical feature for 5-HT2A antagonism.Compound 12b was the most potent 5-HT2A aporphine antagonist identified in this study and has similar potency to previously identified aporphine antagonists 2 and 3. The ring A and N6 modifications examined were detrimental to alpha(1A) antagonism. A slight eutomeric preference for the R enantiomer of nantenine was observed in relation to alpha(1A) antagonism. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.02.066
• 作为产物：
  描述：

  在 吡啶 、 三氟甲磺酸 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 0.5h， 生成
  参考文献：
  名称：

  Evaluation of structural effects on 5-HT2A receptor antagonism by aporphines: Identification of a new aporphine with 5-HT2A antagonist activity

  摘要：

  A set of aporphine analogs related to nantenine was evaluated for antagonist activity at 5-HT2A and alpha(1A) adrenergic receptors.With regards to 5-HT2A receptor antagonism, a C2 allyl group is detrimental to activity. The chiral center of nantenine is not important for 5-HT2A antagonist activity, however the N6 nitrogen atom is a critical feature for 5-HT2A antagonism.Compound 12b was the most potent 5-HT2A aporphine antagonist identified in this study and has similar potency to previously identified aporphine antagonists 2 and 3. The ring A and N6 modifications examined were detrimental to alpha(1A) antagonism. A slight eutomeric preference for the R enantiomer of nantenine was observed in relation to alpha(1A) antagonism. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.02.066