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

• ChemBase ID: 497937
• Molecular Formular: C16H22N2O5S2
• Molecular Mass: 386.48628
• Monoisotopic Mass: 386.09701381
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)CCc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C)CCc1ccccc1
• InChI: InChI=1S/C16H22N2O5S2/c1-24(20,21)18-10-9-17(14-11-25(22,23)12-15(14)18)16(19)8-7-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m0/s1
• InChIKey: WNLBWNIOLCWQBF-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9550842
• LogD (pH = 7.4): -0.955084
• Log P: -0.955084
• Molar Refractivity: 92.4467 cm^3
• Polarizability: 38.078987 Å^3
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.7
• LOG S: -2.62
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 3