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

• ChemBase ID: 538147
• Molecular Formular: C14H16F2N2O3S
• Molecular Mass: 330.3502464
• Monoisotopic Mass: 330.08496982
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)F)F)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H16F2N2O3S/c1-17-4-5-18(13-8-22(20,21)7-12(13)17)14(19)9-2-3-10(15)11(16)6-9/h2-3,6,12-13H,4-5,7-8H2,1H3/t12-,13+/m1/s1
• InChIKey: VPNZTBQEXYJZOA-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.110787906
• LogD (pH = 7.4): 0.18265498
• Log P: 0.18365264
• Molar Refractivity: 76.3549 cm^3
• Polarizability: 29.836481 Å^3
• Polar Surface Area: 57.69 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: 0.09
• LOG S: -3.0
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1