| 1026088-24-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• CAS: 1026088-24-3
• 化学式: C₂₈H₃₇N₃O₆S
• 分子量: 543.684
• InChiKey: OLXINLRWNLWQGH-QHCPKHFHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.44
• 重原子数：
  38.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  105.25
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 palladium on activated charcoal 吡啶 、 氢气 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 生成 [(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-oxopropyl] octanoate;2,2,2-trifluoroacetic acid
  参考文献：
  名称：

  Spiro(indoline-3,4′-piperidine) growth hormone secretagogues as ghrelin mimetics

  摘要：

  A series of small molecules derived from MK-0677, a potent synthetic GHS, mimicking the N-terminal Gly-Ser-O-(n-octanoyl)-L-Ser-Phe segment of ghrelin was synthesized and tested in a binding and in a functional assay measuring intracellular calcium elevation in HEK-293 cells expressing hCHSR1a. Replacement of Phe in this tetrapeptide with a spiro(indoline-3,4 '- piperidine) group, Gly-Ser with 2-aminoisobutyric acid, and O-(n-octanoyl)-L-Ser with O-benzyl-D-Ser provided synthetic GHS agonists with similar functional potency as ghrelin. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00324-9
• 作为产物：
  描述：

  N-BOC-O-苄基-L-丝氨酸 、 1-(甲基磺酰基)螺[二氢吲哚-3,4'-哌啶]盐酸盐 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Spiro(indoline-3,4′-piperidine) growth hormone secretagogues as ghrelin mimetics

  摘要：

  A series of small molecules derived from MK-0677, a potent synthetic GHS, mimicking the N-terminal Gly-Ser-O-(n-octanoyl)-L-Ser-Phe segment of ghrelin was synthesized and tested in a binding and in a functional assay measuring intracellular calcium elevation in HEK-293 cells expressing hCHSR1a. Replacement of Phe in this tetrapeptide with a spiro(indoline-3,4 '- piperidine) group, Gly-Ser with 2-aminoisobutyric acid, and O-(n-octanoyl)-L-Ser with O-benzyl-D-Ser provided synthetic GHS agonists with similar functional potency as ghrelin. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00324-9

文献信息

• Serine derived NK1 antagonists 1: The effect of modifications to the serine substituents
  作者：J.M. Elliott、M.A. Cascieri、G. Chicchi、S. Davies、F.J. Kelleher、M. Kurtz、T. Ladduwahetty、R.T. Lewis、A.M. MacLeod、K.J. Merchant、S. Sadowski、G.I. Stevenson

  DOI：10.1016/s0960-894x(98)00320-5

  日期：1998.7

  A series of novel serine derived NK, antagonists is described. The effect of variations in the N-benzyl, O-benzyl and serine groups are used to define the elements which are necessary for binding. (C) 1998 Elsevier Science Ltd. All rights reserved.