(4aR,7aS)-1-ethyl-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 643155
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc(on1)c1ccccc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H22N4O3S/c1-2-20-8-9-21(15-12-25(22,23)11-14(15)20)10-16-18-17(24-19-16)13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3/t14-,15+/m1/s1
• InChIKey: ZBCDMDITXBSDPQ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-ethyl-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-ethyl-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-ethyl-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7472444
• LogD (pH = 7.4): 1.2460456
• Log P: 1.2581432
• Molar Refractivity: 105.57 cm^3
• Polarizability: 38.07288 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.72
• LOG S: -2.3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4