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

• ChemBase ID: 740298
• Molecular Formular: C17H24N2O5S2
• Molecular Mass: 400.51286
• Monoisotopic Mass: 400.11266388
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)COC)CCN2C(=O)CCCc2sccc2)C1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C17H24N2O5S2/c1-24-10-17(21)19-8-7-18(14-11-26(22,23)12-15(14)19)16(20)6-2-4-13-5-3-9-25-13/h3,5,9,14-15H,2,4,6-8,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: UFLVKMIQVSXAPL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.766462
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2667946
• LogD (pH = 7.4): -0.26679435
• Log P: -0.26679435
• Molar Refractivity: 96.944 cm^3
• Polarizability: 38.888123 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.52
• LOG S: -2.56
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 6