tert-butyl 4-[1-(3,4-difluorophenyl)-2-[ethyl-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate | 1165772-03-1

• 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: tert-butyl 4-[1-(3,4-difluorophenyl)-2-[ethyl-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate
• CAS: 1165772-03-1
• 化学式: C₃₄H₄₃F₃N₄O₅
• 分子量: 644.734
• InChiKey: UIPOPMDKEBFUAP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  46
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  82.6
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-[1-(3,4-difluorophenyl)-2-[ethyl-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate 在 三氟乙酸 作用下， 反应 0.17h， 以85%的产率得到2-(3,4-difluorophenyl)-N-ethyl-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopiperazin-1-yl)acetamide
  参考文献：
  名称：

  Identification and characterization of a selective radioligand for melanin-concentrating hormone 1-receptor (MCH1R)

  摘要：

  We have developed and characterized [S-35]4a as a potent and selective radioligand for melanin-concentrating hormone 1-receptor (MCH1R). Compound [S-35]4a showed appreciable specific signals in brain slices prepared from wild-type mice but not from MCH1R deficient mice, confirming the specificity and utility of [S-35]4a as a selective MCH1R radioligand for ex vivo receptor occupancy assays. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.102
• 作为产物：
  描述：

  、 在 1-羟基苯并三唑一水物 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 17.0h， 生成 tert-butyl 4-[1-(3,4-difluorophenyl)-2-[ethyl-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate
  参考文献：
  名称：

  Identification and characterization of a selective radioligand for melanin-concentrating hormone 1-receptor (MCH1R)

  摘要：

  We have developed and characterized [S-35]4a as a potent and selective radioligand for melanin-concentrating hormone 1-receptor (MCH1R). Compound [S-35]4a showed appreciable specific signals in brain slices prepared from wild-type mice but not from MCH1R deficient mice, confirming the specificity and utility of [S-35]4a as a selective MCH1R radioligand for ex vivo receptor occupancy assays. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.102

文献信息

• Identification and characterization of a selective radioligand for melanin-concentrating hormone 1-receptor (MCH1R)
  作者：Masahiko Ito、Toshihiro Sakamoto、Takao Suzuki、Shinichiro Egashira、Minoru Moriya、Akane Ishihara、Hisashi Iwaasa、Hiroko Matsushita、Kazuho Nakase、Michael A. Wallace、Dennis Dean、Nagaaki Sato、Shigeru Tokita、Akio Kanatani

  DOI：10.1016/j.bmcl.2009.03.102

  日期：2009.5

  We have developed and characterized [S-35]4a as a potent and selective radioligand for melanin-concentrating hormone 1-receptor (MCH1R). Compound [S-35]4a showed appreciable specific signals in brain slices prepared from wild-type mice but not from MCH1R deficient mice, confirming the specificity and utility of [S-35]4a as a selective MCH1R radioligand for ex vivo receptor occupancy assays. (C) 2009 Elsevier Ltd. All rights reserved.