7-methylsulfanyl-2H-isoquinolin-1-one | 444898-78-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 7-methylsulfanyl-2H-isoquinolin-1-one
• 英文别名: 7-(methylthio)isoquinolin-1(2H)-one
• CAS: 444898-78-6
• 化学式: C₁₀H₉NOS
• 分子量: 191.254
• InChiKey: VRMNYNRJBNBASE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  7-methylsulfanyl-2H-isoquinolin-1-one 在 sodium methylate 、 牛血清白蛋白 、 间氯过氧苯甲酸 作用下， 以 甲醇 、 二氯甲烷 、 乙腈 为溶剂， 生成 2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylsulfonylisoquinolin-1-one
  参考文献：
  名称：

  Novel nucleotide triphosphates as potent P2Y2 agonists

  摘要：

  The synthesis and P2Y(2) activities of a novel series of nucleoside triphosphates are described. Many of these compounds were potent agonists of the P2Y(2) receptor. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.09.017
• 作为产物：
  描述：

  在 三正丁胺 、 二苯基甲烷 作用下， 反应 2.0h， 以3.05 g的产率得到7-methylsulfanyl-2H-isoquinolin-1-one
  参考文献：
  名称：

  Synthesis of novel substituted isoquinolones

  摘要：

  A series of novel substituted isoquinolones have been synthesised. This has been achieved by two routes, either Curtius rearrangment of cinnamic acids or via an isoquinoline N-oxide. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)00573-2

文献信息

• Enantioselective Template-Directed [2+2] Photocycloadditions of Isoquinolones: Scope, Mechanism and Synthetic Applications
  作者：Susannah C. Coote、Alexander Pöthig、Thorsten Bach

  DOI：10.1002/chem.201500173

  日期：2015.4.27

  enantioselective [2+2] photocycloaddition of isoquinolones with alkenes is presented, in which the formation of a supramolecular complex between a chiral template and the substrate ensures high enantioface differentiation by shielding one face of the substrate. Fifteen different electron‐deficient alkenes and ten different substituted isoquinolones undergo efficient photocycloaddition, yielding the cyclobutane

  提出了一种将异喹诺酮与烯烃进行对映选择性[2 + 2]光环加成的策略，其中手性模板与底物之间的超分子复合物的形成可通过屏蔽底物的一个表面来确保高对映体分化。十五种不同的电子不足的烯烃和十种不同的取代异喹诺酮经过有效的光环加成反应，以优异的收率和出色的区域，非对映和对映选择性（高达ee高达99％ee）产生环丁烷产物 ）。通过三重态敏化/猝灭和自由基钟实验研究了反应机理，其结果与三重态激发态和1,4-双自由基中间体的参与相一致。通过这种方法获得的官能化环丁烷的种类可以通过光加合物的直接合成转化来进一步增加，从而可以快速访问用于各种应用的化合物库。
• Non-natural nucleotides and dinucleotides
  申请人：——

  公开号：US20040122223A1

  公开（公告）日：2004-06-24

  Nucleotide derivatives of formula (1) are described: wherein: G is a hydrogen atom or an optionally substituted aliphatic, heteroaliphatic, cycloaliphatic, polycycloaliphatic, aromatic or heteroaromatic group or a non-natural nucleoside as defined herein; G′ is a non-natural necleoside as defined herein; n is zero, or the integer 1 or 2; m is zero or the integer 1 or 2; and the salts, solvates, hydrates and N-oxides thereof. The compounds are P2Y receptor agonists and are of use in the prophylaxis and treatment of diseases and disorders involving abnormal secretory mechanisms such as inadequate functioning of mucociliary clearance mechanisms or abnormal tear secretion or in the treatment of diseases involving inappropriate cellular glucose uptake.

  公式（1）的核苷酸衍生物被描述如下：其中：G是氢原子或可选择取代的脂肪，杂脂肪，环脂肪，多环脂肪，芳香或杂芳基团或非天然核苷酸，如此处所定义；G'是如此处所定义的非天然核苷酸；n为零或整数1或2；m为零或整数1或2；以及其盐，溶剂化合物，水合物和N-氧化物。这些化合物是P2Y受体激动剂，用于预防和治疗涉及异常分泌机制的疾病和障碍，如粘液纤毛清除机制功能不足或泪液分泌异常，或用于治疗涉及不适当的细胞葡萄糖摄取的疾病。
• NON-NATURAL NUCLEOTIDES AND DINUCLEOTIDES
  申请人：Celltech R & D Limited

  公开号：EP1368366A1

  公开（公告）日：2003-12-10
• [EN] NON-NATURAL NUCLEOTIDES AND DINUCLEOTIDES<br/>[FR] NUCLEOTIDES ET DINUCLEOTIDES NON NATURELS
  申请人：CELLTECH R&D LTD

  公开号：WO2002062816A1

  公开（公告）日：2002-08-15

  Nucleotide derivatives of formula (1) are described: wherein: G is a hydrogen atom or an optionally substituted aliphatic, heteroaliphatic, cycloaliphatic, polycycloaliphatic, aromatic or heteroaromatic group or a non-natural nucleoside as defined herein; G' is a non-natural necleoside as defined herein; n is zero, or the integer 1 or 2; m is zero or the integer 1 or 2; and the salts, solvates, hydrates and N-oxides thereof. The compounds are P2Y receptor agonists and are of use in the prophylaxis and treatment of diseases and disorders involving abnormal secretory mechanisms such as inadequate functioning of mucociliary clearance mechanisms or abnormal tear secretion or in the treatment of diseases involving inappropriate cellular glucose uptake.
• Novel nucleotide triphosphates as potent P2Y2 agonists
  作者：Daniel Brookings、Richard J. Davenport、Jeremy Davis、Frances C.A. Galvin、Steve Lloyd、Stephen R. Mack、Ray Owens、Verity Sabin、Joanne Wynn

  DOI：10.1016/j.bmcl.2006.09.017

  日期：2007.1

  The synthesis and P2Y(2) activities of a novel series of nucleoside triphosphates are described. Many of these compounds were potent agonists of the P2Y(2) receptor. (c) 2006 Elsevier Ltd. All rights reserved.