3-methyl-but-2-enoic acid {2-[2-(4-1,2-benzisothiazol-3-yl-piperazin-1-yl)-ethyl]-4-fluoro-phenyl}-amide | 677708-80-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 3-methyl-but-2-enoic acid {2-[2-(4-1,2-benzisothiazol-3-yl-piperazin-1-yl)-ethyl]-4-fluoro-phenyl}-amide
• 英文别名: 3-Methyl-but-2-enoic acid {2-[2-(4-1,2-benzisothiazol-3-yl-piperazin-1-yl)-ethyl]-4-fluoro-phenyl}-amide；N-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-fluorophenyl]-3-methylbut-2-enamide
• CAS: 677708-80-4
• 化学式: C₂₄H₂₇FN₄OS
• 分子量: 438.569
• InChiKey: YUDDTDZAKTYHPB-UHFFFAOYSA-N

物化性质

• 沸点：
  569.1±50.0 °C(Predicted)
• 密度：
  1.259±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  76.7
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-methyl-but-2-enoic acid {2-[2-(4-1,2-benzisothiazol-3-yl-piperazin-1-yl)-ethyl]-4-fluoro-phenyl}-amide 在 三氯化铝 、 硼烷 、 三乙胺 作用下， 以 四氢呋喃 、 氯苯 为溶剂， 生成 1-{8-[2-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-6-fluoro-4,4-dimethyl-3,4-dihydro-2H-quinolin-1-yl}-ethanone
  参考文献：
  名称：

  8-Substituted 3,4-dihydroquinolinones as a novel scaffold for atypical antipsychotic activity

  摘要：

  Several new, potent dopamine subtype 2 (DA D-2) active compounds with serotonin subtype 2A (5-HT2A) pharmacology are presented. 8-Substituted 3,4-dihydroquinolinones, tetrahydroquinolines, and N-acyl tetrahydroquinolines were evaluated in primary assays. Subtle changes on this novel scaffold translated to large changes in potency and selectivity in vitro. These compounds show promise as novel atypical antipsychotics for the treatment of schizophrenia. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.06.097
• 作为产物：
  描述：

  5-氟-2-硝基苯乙酸 在 镍 dimethyl sulfide borane 、 氢气 、 双(2-氧代-3-恶唑烷基)次磷酰氯 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 甲苯 为溶剂， 生成 3-methyl-but-2-enoic acid {2-[2-(4-1,2-benzisothiazol-3-yl-piperazin-1-yl)-ethyl]-4-fluoro-phenyl}-amide
  参考文献：
  名称：

  8-Substituted 3,4-dihydroquinolinones as a novel scaffold for atypical antipsychotic activity

  摘要：

  Several new, potent dopamine subtype 2 (DA D-2) active compounds with serotonin subtype 2A (5-HT2A) pharmacology are presented. 8-Substituted 3,4-dihydroquinolinones, tetrahydroquinolines, and N-acyl tetrahydroquinolines were evaluated in primary assays. Subtle changes on this novel scaffold translated to large changes in potency and selectivity in vitro. These compounds show promise as novel atypical antipsychotics for the treatment of schizophrenia. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.06.097

文献信息

• Heterocyclic substituted piperazines for the treatment of schizophrenia
  申请人：——

  公开号：US20040067960A1

  公开（公告）日：2004-04-08

  This invention relates to compounds of the formula 1 1 wherein Ar, A, R 2 , R 3 , Y and ring Q are defined as in the specification, pharmaceutical compositions containing them and their use in the treatment of central nervous system disorders.

  本发明涉及式11的化合物，其中Ar，A，R2，R3，Y和环Q的定义如规范中所述，包含它们的药物组合物以及它们在治疗中枢神经系统疾病中的用途。
• Phenylalkyl and pyridylalkyl piperazine derivatives
  申请人：——

  公开号：US20040186108A1

  公开（公告）日：2004-09-23

  This invention relates to compounds of the formula 1 1 wherein R 1 , R 3 , R 4 , X 1 , and X 2 are defined as in the specification, pharmaceutical compositions containing them and their use in the treatment of central nervous system and other disorders.

  本发明涉及公式11中的化合物，其中R1、R3、R4、X1和X2如规范中所定义，包含它们的药物组合物以及它们在治疗中枢神经系统和其他疾病中的应用。
• 8-Substituted 3,4-dihydroquinolinones as a novel scaffold for atypical antipsychotic activity
  作者：Jamie M. Singer、Bridget M. Barr、Linda L. Coughenour、Tracy F. Gregory、Michael A. Walters

  DOI：10.1016/j.bmcl.2005.06.097

  日期：2005.10

  Several new, potent dopamine subtype 2 (DA D-2) active compounds with serotonin subtype 2A (5-HT2A) pharmacology are presented. 8-Substituted 3,4-dihydroquinolinones, tetrahydroquinolines, and N-acyl tetrahydroquinolines were evaluated in primary assays. Subtle changes on this novel scaffold translated to large changes in potency and selectivity in vitro. These compounds show promise as novel atypical antipsychotics for the treatment of schizophrenia. (c) 2005 Elsevier Ltd. All rights reserved.