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

• ChemBase ID: 431411
• 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)c1cc(F)ccc1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C15H19FN2O5S2/c1-2-15(19)17-6-7-18(14-10-24(20,21)9-13(14)17)25(22,23)12-5-3-4-11(16)8-12/h3-5,8,13-14H,2,6-7,9-10H2,1H3/t13-,14+/m1/s1
• InChIKey: OSIJCMLIOOWXTF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(3-fluorobenzenesulfonyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(3-fluorobenzenesulfonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(3-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: 35.988895 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: 1.48
• LOG S: -3.31
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 2