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

• ChemBase ID: 861196
• Molecular Formular: C16H22N2O5S2
• Molecular Mass: 386.48628
• Monoisotopic Mass: 386.09701381
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C16H22N2O5S2/c1-3-12-6-4-5-7-13(12)16(19)17-8-9-18(24(2,20)21)15-11-25(22,23)10-14(15)17/h4-7,14-15H,3,8-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: LFBAPTDJYGYIKG-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 37.798973 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): -0.42182824
• LogD (pH = 7.4): -0.42182803
• Log P: -0.42182803
• Molar Refractivity: 93.4365 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: 0.18
• LOG S: -3.48