(4aR,7aS)-1-cyclobutanecarbonyl-4-[(2-ethoxyphenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 497156
• Molecular Formular: C20H28N2O4S
• Molecular Mass: 392.51232
• Monoisotopic Mass: 392.17697839
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H28N2O4S/c1-2-26-19-9-4-3-6-16(19)12-21-10-11-22(20(23)15-7-5-8-15)18-14-27(24,25)13-17(18)21/h3-4,6,9,15,17-18H,2,5,7-8,10-14H2,1H3/t17-,18+/m0/s1
• InChIKey: CDVOBUZAXCCUOC-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(2-ethoxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(2-ethoxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(2-ethoxybenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1459985
• LogD (pH = 7.4): 1.1914378
• Log P: 1.192049
• Molar Refractivity: 103.0762 cm^3
• Polarizability: 41.52469 Å^3
• Polar Surface Area: 66.92 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: 1.96
• LOG S: -3.73
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5