(4aS,7aR)-1-[2-(4-fluoro-3-methylphenyl)acetyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 578263
• Molecular Formular: C16H21FN2O3S
• Molecular Mass: 340.4129432
• Monoisotopic Mass: 340.12569176
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cc(c(cc3)F)C)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C16H21FN2O3S/c1-11-7-12(3-4-13(11)17)8-16(20)19-6-5-18(2)14-9-23(21,22)10-15(14)19/h3-4,7,14-15H,5-6,8-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: UWBQLTSGZYHXRB-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(4-fluoro-3-methylphenyl)acetyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-(4-fluoro-3-methylphenyl)acetyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(4-fluoro-3-methylphenyl)acetyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41694635
• LogD (pH = 7.4): 0.53284043
• Log P: 0.5345375
• Molar Refractivity: 85.2311 cm^3
• Polarizability: 33.843964 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -2.71
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2