(4aR,7aS)-1-acetyl-4-[(3,4-difluorophenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 463635
• Molecular Formular: C15H18F2N2O3S
• Molecular Mass: 344.3768264
• Monoisotopic Mass: 344.10061989
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cc(c(cc1)F)F
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H18F2N2O3S/c1-10(20)19-5-4-18(14-8-23(21,22)9-15(14)19)7-11-2-3-12(16)13(17)6-11/h2-3,6,14-15H,4-5,7-9H2,1H3/t14-,15+/m0/s1
• InChIKey: LCJXKAIKHZLOMP-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-acetyl-4-[(3,4-difluorophenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-acetyl-4-[(3,4-difluorophenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-acetyl-4-(3,4-difluorobenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.04327361
• LogD (pH = 7.4): 0.053815246
• Log P: 0.05395132
• Molar Refractivity: 80.297 cm^3
• Polarizability: 31.851667 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.6
• LOG S: -2.22
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2