N-(4-chlorophenethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide | 1092768-61-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: N-(4-chlorophenethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
• 英文别名: N-[2-(4-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
• CAS: 1092768-61-0
• 化学式: C₂₅H₂₆ClNO₃S
• 分子量: 456.005
• InChiKey: CFHZVZBMKAANEF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  67
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-(4-chlorophenethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide 在 盐酸 、 水 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 生成 N-(4-chlorophenethyl)-N-(4-oxocyclohexyl)benzo[b]thiophene-3-carboxamide
  参考文献：
  名称：

  Small, non-peptide C5a receptor antagonists: Part 1

  摘要：

  The optimisation of a series of amides for C5a receptor binding and functional activity, and physicochemical properties is described. The initial hit, 1 (IC(50) 1 mu M), was discovered during high throughput screening, from which highly potent C5a receptor antagonists (e. g. 14, IC(50) 5 nM) were developed. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.106
• 作为产物：
  描述：

  1-苯并噻吩-3-羧酸 、 N-[2-(4-chlorophenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine 在 草酰氯 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 N-(4-chlorophenethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
  参考文献：
  名称：

  Small, non-peptide C5a receptor antagonists: Part 1

  摘要：

  The optimisation of a series of amides for C5a receptor binding and functional activity, and physicochemical properties is described. The initial hit, 1 (IC(50) 1 mu M), was discovered during high throughput screening, from which highly potent C5a receptor antagonists (e. g. 14, IC(50) 5 nM) were developed. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.106

文献信息

• Small, non-peptide C5a receptor antagonists: Part 1
  作者：Julian Blagg、Charles Mowbray、David C. Pryde、Gary Salmon、Esther Schmid、David Fairman、Kevin Beaumont

  DOI：10.1016/j.bmcl.2008.08.106

  日期：2008.10

  The optimisation of a series of amides for C5a receptor binding and functional activity, and physicochemical properties is described. The initial hit, 1 (IC(50) 1 mu M), was discovered during high throughput screening, from which highly potent C5a receptor antagonists (e. g. 14, IC(50) 5 nM) were developed. (C) 2008 Elsevier Ltd. All rights reserved.