790712-60-6 (西他列汀,Sitagliptan)

CAS号:
790712-60-6
中文名称:
西他列汀
英文名称:
Sitagliptan
分子式:
C16H15F6N5O
分子量:
407.313623666763

西他列汀(790712-60-6)名称与标识符

名称

中文别名:
西他列汀;
英文别名:
Sitagliptan;(3R)-3-amino-1-[9-(trifluoromethyl)-1,4,7,8-tetrazabicyclo[4.3.0]nona-6,8-dien-4-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-Amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4, 3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1-butanone;phosphoric acid;(3R)-3-Amino-1-;1,2,4-Triazolo[4,3-a]pyrazine,7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-;WHO 8692;(3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;BSPBio_002262;C16H15F6N5O;NCGC00178734-03;AB01563393_01;MLS006011959;NCGC00178734-06;1,2,4-TRIAZOLO(4,3-A)PYRAZINE-7(8H)-PROPANAMINE, 5,6-DIHYDRO-.GAMMA.-OXO-3-(TRIFLUOROMETHYL)-.ALPHA.-((2,4,5-TRIFLUOROPHENYL)METHYL)-, (.ALPHA.R)-;Xelevia;MK-0431;(3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one hydrochloride;sitagliptinum;NS00000425;EX-A2816;Sitagliptin [INN];SITAGLIPTIN [WHO-DD];MFCD09838015;Z1521553713;SITAGLIPTIN [VANDF];DB01261;(2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a] pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;LEZ763;486460-32-6;SITAGLIPTIN [HSDB];(R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-A MINE;HMS2093F20;BDBM11162;CHEMBL1422;SITAGLIPTIN [EMA EPAR];Sitagliptin; MK0431;SITAGLIPTIN [MI];EN300-119510;Q-201711;AR-270/43507782;SR-05000001748;(2R)-4-oxo-4-;1x70;(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE;BRD-K19416115-001-01-2;1,2,4-TRIAZOLO(4,3-A)PYRAZINE-7(8H)-PROPANAMINE, 5,6-DIHYDRO-gamma-OXO-3-(TRIFLUOROMETHYL)-alpha-((2,4,5-TRIFLUOROPHENYL)METHYL)-, (alphaR)-;GTPL6286;AS-19118;(2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-a;(1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorobenzyl)propylamine;(3R)-3-AMINO-1-[3-(TRIFLUOROMETHYL)-5H,6H,7H,8H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7-YL]-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE;NSC813215;A25516;3-oxo-1-(2,4,5-trifluorobenzyl)-3-(3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)propylamine;sitagliptine;ZITUVIMET COMPONENT SITAGLIPTIN;LEZ-763;CCG-268731;7-((3R)-3-Amino-1-oxo-4-(2,4,5-trifluorophenyl)buyl)-5,6,7,8-tetrahydro-3-trifluoromethyl)-1,4-triazolo(4,3-a);MK0431;Sitagliptin (Prop.INN);QFP0P1DV7Z;(2R)-4-OXO-4-(3-(TRIFLUOROMETHYL)-5,6-DIHYDRO(1,2,4)TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE;(R)-3-AMINO-1-(3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE;LEZ 763;SITAGLIPTIN [USAN];7-[(3r)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine;NSC-813215;NCGC00178734-13;Sitagliptin (13);Q419832;Tesavel;HY-13749;Q-101366;(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;UNII-QFP0P1DV7Z;SMR002546724;(3R)-3-Amino-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;AKOS015888724;4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine;AMY6930;DTXCID30120063;DTXSID70197572;HSDB 7516;CHEBI:40237;Sitagliptin (Metformin,MK-0431);SBI-0206871.P001;S5079;SCHEMBL17783;Sitagliptin 100 microg/mL in Acetonitrile;Sitagliptin [USAN:INN:BAN];sitagliptina;790712-60-6;BRD-K19416115-001-03-8;Sitagliptin;(3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;SR-05000001748-1;D08516;1,2,4-Triazolo(4,3-a)pyrazine, 7-((3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8-tetrahydor-3-(trifluoromethyl)-;Zituvio;(2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-alpha]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;EC 690-730-1;

标识符

InChIKey:
MFFMDFFZMYYVKS-SECBINFHSA-N
Inchi:
1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
SMILES:
FC(C1=NN=C2CN(C(C[C@@H](CC3C=C(C(=CC=3F)F)F)N)=O)CCN21)(F)F

西他列汀(790712-60-6)物化性质

实验特性

  • LogP : 1.5
  • PSA : 77.04

计算特性

  • 精确分子量 : 407.11825
  • 氢键供体数量 : 1
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 4
  • 同位素质量 : 407.11807909g/mol
  • 重原子数量 : 28
  • 复杂度 : 566
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 1
  • 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) : 0.7
  • 拓扑分子极性表面积 : 77Ų

西他列汀(790712-60-6)推荐厂家 更多厂家(2)

公司名称手机号/电话联系人QQ微信询单
上海源叶生物科技有限公司 15026964105
15026964105
汤思磊 2881489226
询单
深圳市瑞吉特生物科技有限公司 15813841136
0755-89459231
钦先生 1029374309
询单

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