(4aR,7aS)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 521474
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3c(OCC(=C)C)cccc3)CCN[C@H]2C1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C17H22N2O4S/c1-12(2)9-23-16-6-4-3-5-13(16)17(20)19-8-7-18-14-10-24(21,22)11-15(14)19/h3-6,14-15,18H,1,7-11H2,2H3/t14-,15+/m0/s1
• InChIKey: SGPAOZPIKUOTBK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39244458
• LogD (pH = 7.4): 0.30917084
• Log P: 0.33214065
• Molar Refractivity: 90.5353 cm^3
• Polarizability: 36.283615 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -2.5
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4