8-(2,4-difluorobenzenesulfonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 776052
• Molecular Formular: C14H15F2N3O4S
• Molecular Mass: 359.3484064
• Monoisotopic Mass: 359.07513342
• SMILES: S(=O)(=O)(N1CC2N(C(=O)CN(C2=O)C)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)S(=O)(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C14H15F2N3O4S/c1-17-8-13(20)19-5-4-18(7-11(19)14(17)21)24(22,23)12-3-2-9(15)6-10(12)16/h2-3,6,11H,4-5,7-8H2,1H3
• InChIKey: QOLQGUFSRAKGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,4-difluorobenzenesulfonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-(2,4-difluorobenzenesulfonyl)-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[(2,4-difluorophenyl)sulfonyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.017366
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.58227533
• LogD (pH = 7.4): -0.58227533
• Log P: -0.58227533
• Molar Refractivity: 79.6498 cm^3
• Polarizability: 30.989054 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.48
• LOG S: -3.08
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 1