WAY-262398 | 1104069-49-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: WAY-262398
• 英文别名: [(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methylpropyl]{[(2S)-8-methyl-2,3-dihydro[1,4]dioxino-[2,3-f]quinolin-2-yl]methyl}amine
• CAS: 1104069-49-9
• 化学式: C₂₅H₂₆FN₃O₂
• 分子量: 419.499
• InChiKey: ZKHOPFYNLOAHRL-KXBFYZLASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.77
• 重原子数：
  31.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  59.17
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  (2S)-3-(5-fluoro-1H-indol-3-yl)-2-methyl-N-{[(2S)-8-methyl-2,3-dihydro[1,4]dioxino[2,3-f]quinolin-2-yl]methyl}propanamide 在 dimethyl sulfide borane 作用下， 以 四氢呋喃 为溶剂， 以62%的产率得到WAY-262398
  参考文献：
  名称：

  First Scale-Up Synthesis of WAY-262398, a Novel, Dual-Acting SSRI/5HT1a Antagonist

  摘要：

  An alternative synthesis of WAY-262398, 1, a novel, dual-acting SSRI/5-HT(1A) antagonist, has been developed. The target compound was initially synthesized as a part of diastereomeric mixture which was separated by chiral preparative HPLC. The new route was designed around intermediates suitable for chiral resolution and/or chiral reduction of a suitable intermediate. Both processes had to be employed to achieve the target optical purity.

  DOI：

  10.1021/op8002085