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

• ChemBase ID: 550263
• Molecular Formular: C15H20N2O4S
• Molecular Mass: 324.3953
• Monoisotopic Mass: 324.11437813
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C15H20N2O4S/c1-11(18)17-6-5-16(8-12-3-2-4-13(19)7-12)14-9-22(20,21)10-15(14)17/h2-4,7,14-15,19H,5-6,8-10H2,1H3/t14-,15+/m0/s1
• InChIKey: GEFJUOMZFUSYEL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-acetyl-4-[(3-hydroxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-acetyl-4-[(3-hydroxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 3-{[(4aS*,7aR*)-4-acetyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Log P: -0.53501785
• Molar Refractivity: 81.8451 cm^3
• Polarizability: 32.99965 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.416083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5825237
• LogD (pH = 7.4): -0.53979146

供应商提供(Chembridge)

• Log P: -0.15
• LOG S: -2.17
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1