195514-23-9 (AP1867,AP1867)

结构式:
CAS号:
195514-23-9
中文名称:
AP1867
英文名称:
AP1867
分子式:
C38H47NO11
分子量:
693.7799
简介:
AP1867 是合成的 FKBP12F36V 的配体。

AP1867(195514-23-9)名称与标识符

名称

中文别名:
2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-(((S)-1-((S)-2-(3,4,5-trimethoxyphenyl)butanoyl)piperidine-2-carbonyl)oxy)propyl)phenoxy)acetic acid;
英文别名:
2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-(((S)-1-((S)-2-(3,4,5-trimethoxyphenyl)butanoyl)piperidine-2-carbonyl)oxy)propyl)phenoxy)acetic acid;AP1867;{3-[3-(3,4-dimethoxy-phenyl)-1-(1-{1-[2-(3,4,5-trimethoxy-phenyl)-butyryl]-piperidin-2yl}-vinyloxy)-propyl]-phenoxy}-acetic acid;3-(3-((R)-3-(3,4-Dimethoxyphenyl)-1-(((S)-1-((S)-2-(3,4,5-trimethoxyphenyl)butanoyl)-piperidine-2-carbonyl)oxy)propyl)phenoxy)propanoic acid;1bl4;BCP31300;BDBM50132541;DB01723;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]p;2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-((S)-2-(3,4,5-trimethoxyphenyl)butanoyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetic acid;AP 1867;DA-50623;SCHEMBL10111057;dTAG acid; AP-1867; AP 1867;AKOS040741152;CS-0085366;(S)-1-[(S)-2-(3,4,5-Trimethoxy-phenyl)-butyryl]-piperidine-2-carboxylic acid (R)-1-(3-carboxymethoxy-phenyl)-3-(3,4-dimethoxy-phenyl)-propyl ester;NS00071684;195514-23-9;EN300-22837248;2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyloxy]propyl]phenoxy}acetic acid;CHEMBL110674;EX-A9540;AP1867?;F94534;HY-114434;(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid;MS-31146;2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid;

标识符

MDL:
MFCD31813776
InChIKey:
XCCRAOPQCACRFC-OIFRRMEBSA-N
Inchi:
1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29-,30+/m0/s1
SMILES:
O([C@@]([H])(C1C([H])=C([H])C([H])=C(C=1[H])OC([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C1C([H])=C([H])C(=C(C=1[H])OC([H])([H])[H])OC([H])([H])[H])C([C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C([C@]([H])(C1C([H])=C(C(=C(C=1[H])OC([H])([H])[H])OC([H])([H])[H])OC([H])([H])[H])C([H])([H])C([H])([H])[H])=O)=O

AP1867(195514-23-9)物化性质

计算特性

  • 精确分子量 : 693.31491132 g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 18
  • 同位素质量 : 693.31491132 g/mol
  • 重原子数量 : 50
  • 复杂度 : 1050
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 3
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 6.3
  • 拓扑分子极性表面积 : 139
  • 分子量 : 693.8

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