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

• ChemBase ID: 780642
• Molecular Formular: C18H25FN2O3S
• Molecular Mass: 368.4661032
• Monoisotopic Mass: 368.15699189
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C)F)C(C)C
• InChI: InChI=1S/C18H25FN2O3S/c1-12(2)18(22)21-7-6-20(16-10-25(23,24)11-17(16)21)9-14-4-5-15(19)13(3)8-14/h4-5,8,12,16-17H,6-7,9-11H2,1-3H3/t16-,17+/m0/s1
• InChIKey: PIHWJQQFVATWIO-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6210252
• LogD (pH = 7.4): 1.6675661
• Log P: 1.6681929
• Molar Refractivity: 94.3232 cm^3
• Polarizability: 37.504883 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: 1.97
• LOG S: -3.57
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3