(4aR,7aS)-1-acetyl-4-[(3,5-dimethoxyphenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 554044
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C(=O)C)cc(c1)OC
• InChI: InChI=1S/C17H24N2O5S/c1-12(20)19-5-4-18(16-10-25(21,22)11-17(16)19)9-13-6-14(23-2)8-15(7-13)24-3/h6-8,16-17H,4-5,9-11H2,1-3H3/t16-,17+/m0/s1
• InChIKey: SSKSXILDZGYATK-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-acetyl-4-[(3,5-dimethoxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-acetyl-4-[(3,5-dimethoxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-acetyl-4-(3,5-dimethoxybenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Polarizability: 37.443592 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.58872396
• LogD (pH = 7.4): -0.5473489
• Log P: -0.54679507
• Molar Refractivity: 92.7906 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 0.29
• LOG S: -3.44