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

• ChemBase ID: 343147
• Molecular Formular: C15H20N2O5S2
• Molecular Mass: 372.4597
• Monoisotopic Mass: 372.08136375
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C15H20N2O5S2/c1-23(19,20)17-8-7-16(13-10-24(21,22)11-14(13)17)15(18)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+/m0/s1
• InChIKey: SHANWZRJSYWMNV-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.19
• LOG S: -3.39
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 87.8457 cm^3
• Polarizability: 36.250355 Å^3
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3996527
• LogD (pH = 7.4): -1.3996527
• Log P: -1.3996527