8-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 760861
• Molecular Formular: C19H21FN4O4
• Molecular Mass: 388.3928432
• Monoisotopic Mass: 388.15468339
• SMILES: c1(nc(c(o1)C)CN1CC2N(C(=O)CNC2=O)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C19H21FN4O4/c1-11-15(22-19(28-11)13-4-3-12(27-2)7-14(13)20)9-23-5-6-24-16(10-23)18(26)21-8-17(24)25/h3-4,7,16H,5-6,8-10H2,1-2H3,(H,21,26)
• InChIKey: LKKVRSRWOBMWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.617484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5223603
• LogD (pH = 7.4): 0.015342337
• Log P: 0.029384088
• Molar Refractivity: 108.0298 cm^3
• Polarizability: 37.850536 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.61
• LOG S: -2.82
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4