加尼瑞克 | 123246-29-7

加尼瑞克
中文名称:加尼瑞克
英文名称:Ganirelix
CAS No.:123246-29-7
分子式:C80H113N18O13Cl 分子量:1570.31902
杭州固拓生物科技有限公司
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名称和标识符
  • MDL:MFCD00869671
  • InChIKey:HNDPBCDXQZJXCR-SVSDGEBBSA-N
  • Inchi:InChI=1S/C59H95N17O11/c1-9-61-58(62-10-2)65-27-17-15-22-43(73-51(81)36-69-49(79)34-67-48(78)33-68-50(80)35-70-53(83)46(72-39(8)77)32-40-25-26-41-20-13-14-21-42(41)31-40)54(84)75-45(30-37(5)6)55(85)74-44(23-16-18-28-66-59(63-11-3)64-12-4)57(87)76-29-19-24-47(76)56(86)71-38(7)52(60)82/h13-14,20-21,25-26,31,37-38,43-47H,9-12,15-19,22-24,27-30,32-36H2,1-8H3,(H2,60,82)(H,67,78)(H,68,80)(H,69,79)(H,70,83)(H,71,86)(H,72,77)(H,73,81)(H,74,85)(H,75,84)(H2,61,62,65)(H2,63,64,66)/t38-,43-,44+,45+,46-,47+/m1/s1
  • SMILES:CCN/C(/NCCCC[C@@H](NC(CNC(CNC(CNC(CNC([C@H](NC(C)=O)CC1=CC2=CC=CC=C2C=C1)=O)=O)=O)=O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN/C(/NCC)=N/CC)C(N1[C@H](C(N[C@H](C)C(N)=O)=O)CCC1)=O)=O)=O)=N\CC
中文别名
  • 加尼瑞克
  • 醋酸加尼瑞克
英文别名
  • Ganirelix
  • Ganirelix acetate
  • D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N6-[bis(ethylamino)methylene]-D-lysyl-L-leucyl-N6-[bis(ethylamino)methylene]-L-lysyl-L-prolyl-
  • LHRH,N-Ac-2-Nal(1)-4-Cl-Phe(2)-3-Pal(3)-Et2-hArg(6,8)-AlaNH2(10)-
  • EN300-19652012
  • BDBM50102454
  • CHEMBL1251
  • D-24598
  • H01CC01
  • IX503L9WN0
  • Ganirelix [INN:BAN]
  • Y-100038
  • Orgalutran
  • LHRH, N-acetyl-2-naphthylalanyl(1)-(4-chlorophenylalanyl)(2)-3-pyrdinylalanyl(3)-diethylhomoarginyl(6,8)-alaninamide(10)-
  • D08010
  • CID 16134406
  • GANIRELIX [VANDF]
  • GJNXBNATEDXMAK-PFLSVRRQSA-N
  • Ganirelixum (INN-Latin)
  • Ganirelixum [INN-Latin]
  • GnRH, N-Ac-2-Nal(1)-4-Cl-Phe(2)-3-Pal(3)-Et2-hArg(6,8)-AlaNH2(10)-
  • RS-26306
  • Ganirelix (INN)
  • Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-Tyr-D-Har(Et2)-Leu-Har(Et2)-Pro-DAla-NH2
  • N-Ac-(2-naphthyl)Ala-2-(4-Cl-Phe)-3-(3-pyridinyl-Ala)-6,8-Et2-hArg-10-AlaNH2-LHRH
  • DTXSID401027283
  • 123246-29-7
  • Q5521314
  • 124904-93-4
  • GANIRELIX [EMA EPAR]
  • SCHEMBL19712192
  • Ac-D-2Nal-D-Phe(4-Cl)-D-3Pal-Ser-Tyr-D-hArg(Et,Et)-Leu-hArg(Et,Et)-Pro-D-Ala-NH2 3 AcOH
  • D-Alaninamide, N-acetyl-3-(1-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N6-(bis(ethylamino)methylene)-D-lysyl-L-leucyl-N6-(bis(ethylamino)methylene)-L-lysyl-L-prolyl-
  • D 24598
  • Ganirelixum
  • GANIRELIX [INN]
  • GANIRELIX [WHO-DD]
  • DB06785
  • GLXC-26188
  • GANIRELIX [MI]
  • UNII-IX503L9WN0
  • CHEBI:135910
  • Orgalutran (TN)
  • Antagon
计算特性
  • 精确分子量:1568.84000
  • 氢键供体数量:16
  • 氢键受体数量:16
  • 可旋转化学键数量:48
  • 同位素质量:1568.842304
  • 重原子数量:112
  • 复杂度:3030
  • 同位素原子数量:0
  • 确定原子立构中心数量:8
  • 不确定原子立构中心数量:2
  • 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):5.4
  • 拓扑分子极性表面积:452
实验特性
  • LogP:7.99260
  • PSA:451.49000
专业数据库参考
相关文献
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  • 3. An approach to asymmetric synthesis of β-aryl alanines by Pd(0)-catalyzed cross-coupling and cyanate-to-isocyanate rearrangement Piotr Szcze?niak,Sebastian Stecko RSC Adv. 2015 5 30882