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

• ChemBase ID: 748326
• Molecular Formular: C16H20F2N2O3S
• Molecular Mass: 358.4034064
• Monoisotopic Mass: 358.11626995
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)F)F)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H20F2N2O3S/c1-2-5-19-6-7-20(15-10-24(22,23)9-14(15)19)16(21)11-3-4-12(17)13(18)8-11/h3-4,8,14-15H,2,5-7,9-10H2,1H3/t14-,15+/m1/s1
• InChIKey: UPFSVEUDWHVFOT-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(3,4-difluorobenzoyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(3,4-difluorobenzoyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(3,4-difluorobenzoyl)-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84848493
• LogD (pH = 7.4): 1.0595043
• Log P: 1.062983
• Molar Refractivity: 85.6275 cm^3
• Polarizability: 33.470596 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -2.79
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3