1256756-88-3 ((Retagliptin Phosphate)

CAS号:
1256756-88-3
英文名称:
Retagliptin Phosphate
分子式:
C19H21F6N4O7P
分子量:
562.356826543808
简介:
Retagliptin phosphate (SP2086 phosphate) 是一种选择性的竞争性,且具有口服活性的二肽基肽酶 4 (DPP-4) 抑制剂。Retagliptin phosphate 可用于 2 型糖尿病 (T2DM) 的研究。

Retagliptin Phosphate(1256756-88-3)名称与标识符

名称

中文别名:
磷酸瑞格列汀;
英文别名:
(R)-methyl 7-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylate phosphate;Retagliptin Phosphate;Retagliptin;SP-2086;24NZ3UE3DJ;Imidazo[1,5-a]pyrazine-1-carboxylic acid, 7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-, methyl ester, phosphate (1:1);Imidazo(1,5-a)pyrazine-1-carboxylic acid, 7-((3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8-tetrahydro-3-(trifluoromethyl)-, methyl ester, phosphate (1:1);Retagliptin Phosphate; SP 2086;SP 2086;(R)-7-[3-Amino-4-(2,4,5-trifluoro-phenyl)-butyryl]-3-trifluoromethyl-5,6,7,8-tetrahydro-imidazo[1,5-a]pyrazine-1- carboxylic acid methyl ester;1256756-88-3;SFNHOWDAQMIJPX-HNCPQSOCSA-N;BCP23795;AKOS040736617;HY-112668;EX-A2814;CS-0059159;Retagliptin (phosphate);SP-2086; SP 2086; SP2086;AC-31593;Sp-2086(H3PO4);UNII-24NZ3UE3DJ;methyl 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;phosphoric acid;TS-07886;DA-67170;

标识符

InChIKey:
SFNHOWDAQMIJPX-HNCPQSOCSA-N
Inchi:
1S/C19H18F6N4O3.H3O4P/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20;1-5(2,3)4/h5,7,10H,2-4,6,8,26H2,1H3;(H3,1,2,3,4)/t10-;/m1./s1
SMILES:
P(=O)(O)(O)O.FC(C1=NC(C(=O)OC)=C2CN(C(C[C@@H](CC3C=C(C(=CC=3F)F)F)N)=O)CCN21)(F)F

Retagliptin Phosphate(1256756-88-3)物化性质

计算特性

  • 精确分子量 : 562.10520499g/mol
  • 氢键供体数量 : 4
  • 氢键受体数量 : 15
  • 可旋转化学键数量 : 6
  • 同位素质量 : 562.10520499g/mol
  • 重原子数量 : 37
  • 复杂度 : 748
  • 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 : 2
  • 拓扑分子极性表面积 : 168

Retagliptin Phosphate(1256756-88-3)安全信息

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