(4aS,7aR)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 617564
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CC1=Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C18H24N2O4S/c1-19-6-7-20(16-12-25(21,22)11-15(16)19)9-13-8-14-4-3-5-17(23-2)18(14)24-10-13/h3-5,8,15-16H,6-7,9-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: WZRXYZZCMCBMDE-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.39055052
• LogD (pH = 7.4): 0.29548633
• Log P: 0.31739342
• Molar Refractivity: 96.6334 cm^3
• Polarizability: 38.664753 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.17
• LOG S: -1.85
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3