(4aR,7aS)-1-(2-methoxyacetyl)-4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 596887
• Molecular Formular: C13H20N4O6S2
• Molecular Mass: 392.4511
• Monoisotopic Mass: 392.08242638
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(C(=O)COC)CC1)CS(=O)(=O)C2)c1cn(nc1)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1cnn(c1)C
• InChI: InChI=1S/C13H20N4O6S2/c1-15-6-10(5-14-15)25(21,22)17-4-3-16(13(18)7-23-2)11-8-24(19,20)9-12(11)17/h5-6,11-12H,3-4,7-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: DCMUOOBXGAPDDB-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methoxyacetyl)-4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methoxyacetyl)-4-(1-methylpyrazol-4-ylsulfonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(methoxyacetyl)-4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.76584
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.8657305
• LogD (pH = 7.4): -2.865728
• Log P: -2.865728
• Molar Refractivity: 98.6296 cm^3
• Polarizability: 35.67403 Å^3
• Polar Surface Area: 118.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.28
• LOG S: -2.28
• Polar Surface Area: 118.88 Å^2
• Rotatable Bonds: 3