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

• ChemBase ID: 848730
• Molecular Formular: C15H19FN2O5S2
• Molecular Mass: 390.4501632
• Monoisotopic Mass: 390.07194194
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(C(=O)CC)CC1)CS(=O)(=O)C2)c1c(F)cccc1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C15H19FN2O5S2/c1-2-15(19)17-7-8-18(13-10-24(20,21)9-12(13)17)25(22,23)14-6-4-3-5-11(14)16/h3-6,12-13H,2,7-10H2,1H3/t12-,13+/m1/s1
• InChIKey: VLMRRZUJYYKCAH-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2-fluorobenzenesulfonyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2-fluorobenzenesulfonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(2-fluorophenyl)sulfonyl]-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2762288
• LogD (pH = 7.4): -0.27622864
• Log P: -0.27622864
• Molar Refractivity: 88.1161 cm^3
• Polarizability: 35.98996 Å^3
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.87
• LOG S: -2.79
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 2