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

• ChemBase ID: 628343
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cn(nc1C)c1ccccc1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C19H26N4O2S/c1-3-21-9-10-22(19-14-26(24,25)13-18(19)21)11-16-12-23(20-15(16)2)17-7-5-4-6-8-17/h4-8,12,18-19H,3,9-11,13-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: XIWHSFVYTJEUNC-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.24
• LOG S: -1.98
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.309494
• LogD (pH = 7.4): 1.0870489
• Log P: 1.1156497
• Molar Refractivity: 103.2948 cm^3
• Polarizability: 41.505024 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5