(4aR,7aS)-1-ethyl-4-(3-methoxypropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 549521
• Molecular Formular: C12H24N2O3S
• Molecular Mass: 276.39556
• Monoisotopic Mass: 276.15076364
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCCOC)CC
• Canonical SMILES: COCCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC
• InChI: InChI=1S/C12H24N2O3S/c1-3-13-6-7-14(5-4-8-17-2)12-10-18(15,16)9-11(12)13/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1
• InChIKey: WRKKGRZWGVRXMV-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1047258
• LogD (pH = 7.4): -0.9047624
• Log P: -0.8130278
• Molar Refractivity: 71.6379 cm^3
• Polarizability: 29.315208 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.49
• LOG S: 0.21
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5