(3-{[(2R,3S)-2-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-4-morpholinyl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid - 1-deoxy-1-(methylamino)-D-glucitol (1: 2)（CAS号：265121-04-8）

福沙吡坦二甲葡胺

基本信息

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CAS号

265121-04-8

分子式

C37H56F7N6O16P

分子量

1004.84 g/mol

EINECS号

682-419-4

基本物理性质

物理状态

Powder

熔点

242-247°C

沸点

No data available

闪点

No data available

溶解度

≥50.24 mg/mL in DMSO; insoluble in EtOH; ≥13.16 mg/mL in H2O with ultrasonic

蒸气压

No data available

SMILES

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C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)Cc3[nH]c(=O)n(n3)P(=O)(O)O)c4ccc(cc4)F.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

InChI

InChI=1S/C23H22F7N4O6P.2C7H17NO5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);2*4-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m100/s1

InChIKey

VRQHBYGYXDWZDL-OOZCZQCLSA-N

LogP

-2.350299999999995

pKa

Fosaprepitant dimeglumine has four functional groups which have pKa values of 3.05 ± 0.03, 4.92 ± 0.02, 9.67 ± 0.01 and 10.59 ± 0.03. The pka value of 3.05 corresponds to the morpholinium group, the pka of 4.92 corresponds to the monophosphonate group, the pka of 9.67 corresponds to the meglumine counter ion, and the pka of 10.59 corresponds to the triazolinone NH group.

拓扑极性表面积

356.27000000000004 Å²

氢键供体/受体

15 / 22

复杂度

1130

安全信息

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危险说明

H315 造成皮肤刺激
皮肤腐蚀/刺激

H319 造成严重眼刺激
严重眼损伤/眼刺激

H335 可能造成呼吸道刺激
特定目标器官毒性-单次接触；呼吸道刺激

同义词与引用数据

英文

Phosphonic acid, (3-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl)-, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:2)
Unii-D35fm8T64x
[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoroMethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-Morpholinyl]Methyl]-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]phosphonate 1-Deoxy-1-(MethylaMino)-D-glucitol
1-Deoxy-1-(MethylaMino)-D-glucitol [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoroMethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-Morpholinyl]Methyl]-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]phosphonate
1-DEOXY-1-(METHYLAMINO)-D-GLUCITOL [[(2R,3S]-2-[(1R)-1-[3,5-BIS (TRIFLUOROMETHYL)PHENYL] PHENYL]ETHOXY]-(4-FLUOROPHENYL)
3-[2(R)-[1(R)-[3,5-Bis(trifluoroMethyl)phenyl]ethoxy]-3(S)-(4-fluorophenyl)Morpholin-4-ylMethyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-phosphinic acid bis(N-Methyl-D-glucaMine) salt
Fosaprepitant diMegluMine salt
Fosaprepitant dimeglumine, >=99%
Fosaprepitant dimeglumine
Fosaprepitantdimegluminesalt
[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-3-oxo-1H-1,2,4-triazol-2-yl]phosphonic acid,(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
Fosaprepitant
D-Glucitol, 1-deoxy-1-(methylamino)-, (3-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4- morpholinyl)methyl)-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl)phosphonate (2:1) (salt)
Fosaprepitant dimeglumine [USAN]
Ivemend
MK0517
MK-0517
Phosphonic acid, (3-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl)-
UNII-D35FM8T64X
1-Deoxy-1(methylamino)-D-glucitol[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)4-morpholinyl]methyl]-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]phosphonate (2:1) (salt)
L-758,298
[3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl] ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo- 2H-1,2,4-triazol-1-yl]phosphonic acid
Fosaprepitant dimeglumine salt
Fosaprepitant (dimeglumine)
Fosaprepitant meglumine
D35FM8T64X
Fosaprepitant dimeglumine (USAN)
Proemend (TN)
Fosaprepitant meglumine (JAN)
VRQHBYGYXDWZDL-OOZCZQCLSA-N
C23H22F7N4O6P.2C7H17NO5

中文

福沙吡坦二甲葡胺及全套杂质
福沙吡坦二甲葡胺(MK-0517)
福沙匹坦二葡甲胺
福沙匹坦(API)
福沙匹坦二甲葡胺
1-脱氧-1-(甲基氨基)-D-葡萄糖醇 [3-[[(2R,3S)-2-[(1R)-1-[3,5-双(三氟甲基)苯基]乙氧基]-3-(4-氟苯基)-4-吗啉基]甲基]-2,5-二氢-5-氧代-1H-1,2,4-三唑-1-基]膦酸盐
福沙吡坦二甲葡胺
福沙匹坦二甲葡胺对照品
5-羧基四甲基罗丹明
福沙吡坦二甲葡胺杂质
福沙吡坦酸葡胺
福沙匹坦杂质