(4aR,7aS)-1-benzyl-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 579414
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cn(nc3)CC)CCN2Cc2ccccc2)C1
• Canonical SMILES: CCn1ncc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2S/c1-2-23-13-17(10-20-23)12-22-9-8-21(11-16-6-4-3-5-7-16)18-14-26(24,25)15-19(18)22/h3-7,10,13,18-19H,2,8-9,11-12,14-15H2,1H3/t18-,19+/m1/s1
• InChIKey: AZJBRLANTKSJOA-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.36055616
• LogD (pH = 7.4): 1.0299528
• Log P: 1.0507942
• Molar Refractivity: 113.8576 cm^3
• Polarizability: 40.82911 Å^3
• Polar Surface Area: 58.44 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: 0.43
• LOG S: -1.29
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5