(4aR,7aS)-1-(2-methoxyacetyl)-4-(pyrazine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 697269
• Molecular Formular: C14H18N4O5S
• Molecular Mass: 354.38152
• Monoisotopic Mass: 354.0997907
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nccnc3)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnccn1
• InChI: InChI=1S/C14H18N4O5S/c1-23-7-13(19)17-4-5-18(12-9-24(21,22)8-11(12)17)14(20)10-6-15-2-3-16-10/h2-3,6,11-12H,4-5,7-9H2,1H3/t11-,12+/m1/s1
• InChIKey: SJDCXUAWDBKERG-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methoxyacetyl)-4-(pyrazine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methoxyacetyl)-4-(pyrazine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(methoxyacetyl)-4-(2-pyrazinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.766459
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -3.0984733
• LogD (pH = 7.4): -3.098473
• Log P: -3.098473
• Molar Refractivity: 81.9609 cm^3
• Polarizability: 32.789867 Å^3
• Polar Surface Area: 109.77 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: -2.63
• LOG S: -0.85
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 3