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

• ChemBase ID: 698171
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(oc3)C)CCN2Cc2oc(cc2)C)C1
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1coc(n1)C
• InChI: InChI=1S/C17H23N3O4S/c1-12-3-4-15(24-12)8-20-6-5-19(7-14-9-23-13(2)18-14)16-10-25(21,22)11-17(16)20/h3-4,9,16-17H,5-8,10-11H2,1-2H3/t16-,17+/m0/s1
• InChIKey: CPYBDDQOKISEIM-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5875088
• LogD (pH = 7.4): -0.33209467
• Log P: -0.3276378
• Molar Refractivity: 92.3741 cm^3
• Polarizability: 36.857574 Å^3
• Polar Surface Area: 79.79 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: -0.48
• LOG S: -0.45
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 4