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

• ChemBase ID: 328128
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(cc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C16H24N2O3S/c1-12-8-14(21-3)5-4-13(12)9-18-7-6-17(2)15-10-22(19,20)11-16(15)18/h4-5,8,15-16H,6-7,9-11H2,1-3H3/t15-,16+/m1/s1
• InChIKey: IQDWVUZKDRKYQO-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.008648756
• LogD (pH = 7.4): 0.86196095
• Log P: 0.89740324
• Molar Refractivity: 87.0974 cm^3
• Polarizability: 35.11201 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.72
• LOG S: -1.17
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3