(4aR,7aS)-1-methyl-4-[(5-methylnaphthalen-1-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 510181
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c2c(c(ccc2)C)ccc1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc2c1cccc2C
• InChI: InChI=1S/C19H24N2O2S/c1-14-5-3-8-17-15(6-4-7-16(14)17)11-21-10-9-20(2)18-12-24(22,23)13-19(18)21/h3-8,18-19H,9-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: VJTCRRFUHUWUJP-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-methyl-4-[(5-methylnaphthalen-1-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-methyl-4-[(5-methylnaphthalen-1-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-methyl-4-[(5-methyl-1-naphthyl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.77018344
• LogD (pH = 7.4): 1.9562572
• Log P: 2.0445514
• Molar Refractivity: 97.0844 cm^3
• Polarizability: 40.11598 Å^3
• Polar Surface Area: 40.62 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: 2.04
• LOG S: -2.45
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2