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

• ChemBase ID: 466083
• Molecular Formular: C17H20N2O5S
• Molecular Mass: 364.4161
• Monoisotopic Mass: 364.10929275
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3oc4c(c3C)ccc(c4)OC)CCN[C@H]2C1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C17H20N2O5S/c1-10-12-4-3-11(23-2)7-15(12)24-16(10)17(20)19-6-5-18-13-8-25(21,22)9-14(13)19/h3-4,7,13-14,18H,5-6,8-9H2,1-2H3/t13-,14+/m0/s1
• InChIKey: MLKPDQGNCSBXJU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.77442694
• LogD (pH = 7.4): -0.07288907
• Log P: -0.049924523
• Molar Refractivity: 90.8504 cm^3
• Polarizability: 37.157265 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.4
• LOG S: -2.83
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 2