(4aS,7aR)-1-[(3-chloro-4-fluorophenyl)methyl]-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 839212
• Molecular Formular: C15H20ClFN2O2S
• Molecular Mass: 346.8479032
• Monoisotopic Mass: 346.09180479
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(c(cc1)F)Cl)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H20ClFN2O2S/c1-2-18-5-6-19(15-10-22(20,21)9-14(15)18)8-11-3-4-13(17)12(16)7-11/h3-4,7,14-15H,2,5-6,8-10H2,1H3/t14-,15+/m1/s1
• InChIKey: HIAGQINSBVHEDU-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(3-chloro-4-fluorophenyl)methyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(3-chloro-4-fluorophenyl)methyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(3-chloro-4-fluorobenzyl)-4-ethyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.86991656
• LogD (pH = 7.4): 1.6188595
• Log P: 1.6452076
• Molar Refractivity: 85.3628 cm^3
• Polarizability: 34.283104 Å^3
• Polar Surface Area: 40.62 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: 1.64
• LOG S: -2.12
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3