(S)-7-Benzyl-3-methoxy-5-(3-methoxy-benzyl)-5,6,7,8-tetrahydro-10-thia-5,8-diaza-benzo[a]azulen-9-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻烯杂卓类
• 英文名称: (S)-7-Benzyl-3-methoxy-5-(3-methoxy-benzyl)-5,6,7,8-tetrahydro-10-thia-5,8-diaza-benzo[a]azulen-9-one
• 英文别名: (3S)-3-benzyl-9-methoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one；(3S)-3-benzyl-9-methoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
• 化学式: C₂₇H₂₆N₂O₃S
• 分子量: 458.581
• InChiKey: DANVVHYAJIQENC-FQEVSTJZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  33
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  79
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  (S)-7-Benzyl-3-methoxy-5,6,7,8-tetrahydro-10-thia-5,8-diaza-benzo[a]azulen-9-one 在 base 作用下， 生成 (S)-7-Benzyl-3-methoxy-5-(3-methoxy-benzyl)-5,6,7,8-tetrahydro-10-thia-5,8-diaza-benzo[a]azulen-9-one
  参考文献：
  名称：

  Novel Benzthiodiazepinones as antiherpetic agents: SAR improvement of therapeutic index by alterations of the seven-membered ring

  摘要：

  A series of novel benzthiodiazepinones was studied as antiherpetic agents. Significant improvements in potency and therapeutic index in a viral replication assay were realized over the starting molecule. The role of stereospecific substitution on the diazepine ring and optimal nitrogen substitution were investigated. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00578-4

文献信息

• Novel Benzthiodiazepinones as antiherpetic agents: SAR improvement of therapeutic index by alterations of the seven-membered ring
  作者：Harriet W Hamilton、Gisele Nishiguchi、Susan E Hagen、John D Domagala、Peter C Weber、Stephen Gracheck、Stefanie L Boulware、Eric C Nordby、Hidetsura Cho、Takeshi Nakamura、Satoru Ikeda、Wataru Watanabe

  DOI：10.1016/s0960-894x(02)00578-4

  日期：2002.10

  A series of novel benzthiodiazepinones was studied as antiherpetic agents. Significant improvements in potency and therapeutic index in a viral replication assay were realized over the starting molecule. The role of stereospecific substitution on the diazepine ring and optimal nitrogen substitution were investigated. (C) 2002 Elsevier Science Ltd. All rights reserved.