2-[(4aR,7aS)-4-[(4-fluoro-2-methylphenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase ID: 549570
• Molecular Formular: C18H26FN3O3S
• Molecular Mass: 383.4807432
• Monoisotopic Mass: 383.16789093
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(cc(cc3)F)C)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: Fc1ccc(c(c1)C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C18H26FN3O3S/c1-13-8-15(19)5-4-14(13)9-21-6-7-22(10-18(23)20(2)3)17-12-26(24,25)11-16(17)21/h4-5,8,16-17H,6-7,9-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: IERUWGBODFQJLD-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,7aS)-4-[(4-fluoro-2-methylphenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(4aR,7aS)-4-[(4-fluoro-2-methylphenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(4aR*,7aS*)-4-(4-fluoro-2-methylbenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.0512025
• LogD (pH = 7.4): 0.31159613
• Log P: 0.31616926
• Molar Refractivity: 98.5508 cm^3
• Polarizability: 39.033245 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.59
• LOG S: -2.5
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4