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

• ChemBase ID: 364168
• Molecular Formular: C18H20N2O6S
• Molecular Mass: 392.4262
• Monoisotopic Mass: 392.10420737
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3coc4c3cccc4)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1coc2c1cccc2
• InChI: InChI=1S/C18H20N2O6S/c1-25-9-17(21)19-6-7-20(15-11-27(23,24)10-14(15)19)18(22)13-8-26-16-5-3-2-4-12(13)16/h2-5,8,14-15H,6-7,9-11H2,1H3/t14-,15+/m1/s1
• InChIKey: QVEXPBXKNUXOMX-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.766459
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8898551
• LogD (pH = 7.4): -0.889855
• Log P: -0.889855
• Molar Refractivity: 95.4878 cm^3
• Polarizability: 38.81979 Å^3
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.62
• LOG S: -2.84
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 3