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

• ChemBase ID: 406265
• Molecular Formular: C14H18N2O5S2
• Molecular Mass: 358.43312
• Monoisotopic Mass: 358.06571369
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C14H18N2O5S2/c1-22(18,19)16-8-7-15(12-9-23(20,21)10-13(12)16)14(17)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1
• InChIKey: WMKRAMBCGOUWCV-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3798182
• LogD (pH = 7.4): -1.3798181
• Log P: -1.3798181
• Molar Refractivity: 83.7943 cm^3
• Polarizability: 34.220734 Å^3
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.81
• LOG S: -2.43
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 1