(8R,9aS)-2-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase ID: 780716
• Molecular Formular: C16H16F4N2O3
• Molecular Mass: 360.3034528
• Monoisotopic Mass: 360.10970526
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CC[C@H](C2)O)Cc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C16H16F4N2O3/c17-12-5-10(16(18,19)20)2-1-9(12)7-21-8-14(24)22-4-3-11(23)6-13(22)15(21)25/h1-2,5,11,13,23H,3-4,6-8H2/t11-,13+/m1/s1
• InChIKey: QWJYLSXEUXIEKB-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R,9aS)-2-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (8R,9aS)-2-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• Synonyms: (8R*,9aS*)-2-[2-fluoro-4-(trifluoromethyl)benzyl]-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.148281
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5118251
• LogD (pH = 7.4): 0.5118251
• Log P: 0.5118251
• Molar Refractivity: 79.6727 cm^3
• Polarizability: 29.5858 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.9
• LOG S: -2.59
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2