bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol); (3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid

• ChemBase ID: 312825
• Molecular Formular: C37H56F7N6O16P
• Molecular Mass: 1004.8337234
• Monoisotopic Mass: 1004.33786391
• SMILES: c1(ccc(cc1)F)[C@H]1[C@H](OCCN1Cc1nn(c(=O)[nH]1)P(=O)(O)O)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C.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
• Canonical SMILES: Fc1ccc(cc1)[C@H]1[C@H](OCCN1Cc1[nH]c(=O)n(n1)P(=O)(O)O)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C.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

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol); (3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid
• IUPAC Traditional name: bis(N-methyl-D(-)-glucamine); fosaprepitant
• Synonyms: Fosaprepitant dimeglumine

Database IDs

• CAS Number: 265121-04-8

CALCULATED PROPERTIES

• Acid pKa: 0.36145595
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.2670678
• LogD (pH = 7.4): -0.47376102
• Log P: 2.7154024
• Molar Refractivity: 128.2155 cm^3
• Polarizability: 48.026802 Å^3
• Polar Surface Area: 123.93 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Meglumine Salt