(4aR,7aS)-1-ethyl-4-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 709072
• Molecular Formular: C15H22N2O5S
• Molecular Mass: 342.41058
• Monoisotopic Mass: 342.12494281
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(=O)c(co1)OC)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C15H22N2O5S/c1-3-16-4-5-17(13-10-23(19,20)9-12(13)16)7-11-6-14(18)15(21-2)8-22-11/h6,8,12-13H,3-5,7,9-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: DXZRAXPXQYBGBR-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-ethyl-4-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-ethyl-4-[(5-methoxy-4-oxopyran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-5-methoxy-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.9757169
• LogD (pH = 7.4): -0.7000285
• Log P: -0.69508964
• Molar Refractivity: 87.4846 cm^3
• Polarizability: 34.44069 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.57
• LOG S: -0.2
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 4