(4aS,7aR)-1-(furan-2-carbonyl)-4-methanesulfonyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 830582
• Molecular Formular: C12H16N2O6S2
• Molecular Mass: 348.39524
• Monoisotopic Mass: 348.04497824
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1occc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C)c1ccco1
• InChI: InChI=1S/C12H16N2O6S2/c1-21(16,17)14-5-4-13(12(15)11-3-2-6-20-11)9-7-22(18,19)8-10(9)14/h2-3,6,9-10H,4-5,7-8H2,1H3/t9-,10+/m0/s1
• InChIKey: DZDRJAUUESAQAX-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(furan-2-carbonyl)-4-methanesulfonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(furan-2-carbonyl)-4-methanesulfonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(2-furoyl)-4-(methylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.3195715
• LogD (pH = 7.4): -2.3195715
• Log P: -2.3195715
• Molar Refractivity: 76.1852 cm^3
• Polarizability: 31.241001 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.84
• LOG S: -2.33
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 1