(3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 756092
• Molecular Formular: C23H22F3N3O4
• Molecular Mass: 461.4336896
• Monoisotopic Mass: 461.15624086
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](OCc1ccccc1)C)CN(C(=O)c1c(cc(c(c1)F)F)F)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](OCc2ccccc2)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C23H22F3N3O4/c1-13(33-12-14-5-3-2-4-6-14)20-23(32)29-8-7-28(11-19(29)21(30)27-20)22(31)15-9-17(25)18(26)10-16(15)24/h2-6,9-10,13,19-20H,7-8,11-12H2,1H3,(H,27,30)/t13-,19-,20+/m1/s1
• InChIKey: QSDOWTUDWVFQIZ-GBLZOACLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(2,4,5-trifluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(2,4,5-trifluorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-[(1R)-1-(benzyloxy)ethyl]-8-(2,4,5-trifluorobenzoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.990551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8872646
• LogD (pH = 7.4): 1.8776503
• Log P: 1.887389
• Molar Refractivity: 111.7102 cm^3
• Polarizability: 42.0727 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -3.27
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5