1255529-27-1 (依度沙班杂质SSS,N1-(5-chloropyridin-2-yl)-N2-((1S,2S,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazolo5,4-cpyridine-2-carboxamido)cyclohexyl)oxalamide)

CAS号:
1255529-27-1
中文名称:
依度沙班杂质SSS
英文名称:
N1-(5-chloropyridin-2-yl)-N2-((1S,2S,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazolo5,4-cpyridine-2-carboxamido)cyclohexyl)oxalamide
分子式:
C24H30ClN7O4S
分子量:
548.057502269745
API:

依度沙班杂质SSS(1255529-27-1)名称与标识符

名称

中文别名:
依度沙班杂质SSS;N-(5-氯吡啶-2-基)-N'-[(1S,2S,4S)-4-[(二甲基氨基)羰基]-2-[[(5-甲基-4,5,6,7-四氢噻唑并[5,4-c]吡啶-2-基)羰基]氨基]环己基]草酸二酰胺;
英文别名:
N1-(5-Chloropyridin-2-yl)-N2-((1S,2S,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamido)cyclohexyl)oxalamide;PB116399;N-(5-Chloro-2-pyridyl)-N'-[(1S,2S,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;N1-(5-chloropyridin-2-yl)-N2-((1S,2S,4S)-4-[(dimethylamino)carbonyl]-2-{[(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-2-yl)carbonyl]amino}cyclohexyl)ethanediamide;N1-(5-chloropyridin-2-yl)-N2-((1S,2S,4S)-4-(dimethylcarbamoyl)-2-(5-methyl-4,5,6,7-tetrahydrothiazol;N1-(5-Chloro-2-pyridinyl)-N2-[(1S,2S,4S)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]ethanediamide;SCHEMBL713017;DTXSID301099257;CS-0054127;N'-(5-chloropyridin-2-yl)-N-[(1S,2S,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide;ethanediamide, n1-(5-chloro-2-pyridinyl)-n2-[(1s,2s,4s)-4-[(dimethylamino)carbonyl]-2-[[(4,5,6,7-tetrahydro-5-methylthiazolo[5,4-c]pyridin-2-yl)carbonyl]amino]cyclohexyl]-;P14345;1255529-27-1;FE146125;

标识符

MDL:
MFCD27987162
InChIKey:
HGVDHZBSSITLCT-QRTARXTBSA-N
Inchi:
1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17-/m0/s1
SMILES:
ClC1=CN=C(C=C1)NC(C(N[C@H]1CC[C@H](C(N(C)C)=O)C[C@@H]1NC(C1=NC2CCN(C)CC=2S1)=O)=O)=O

依度沙班杂质SSS(1255529-27-1)物化性质

实验特性

  • LogP : 2.08230
  • PSA : 164.87000
  • 溶解度 : 几乎不溶 (0.017 g/L) (25 ºC),
  • 密度 : 1.43±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 547.17700
  • 氢键供体数量 : 3
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 10
  • 同位素质量 : 547.1768513g/mol
  • 重原子数量 : 37
  • 复杂度 : 880
  • 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) : 1.4
  • 拓扑分子极性表面积 : 165Ų