(4aR,7aS)-1-acetyl-4-[(5-hydroxy-2-methoxyphenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 748624
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C)O
• InChI: InChI=1S/C16H22N2O5S/c1-11(19)18-6-5-17(14-9-24(21,22)10-15(14)18)8-12-7-13(20)3-4-16(12)23-2/h3-4,7,14-15,20H,5-6,8-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: RLIVOPFYMMJXKW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-acetyl-4-[(5-hydroxy-2-methoxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-acetyl-4-[(5-hydroxy-2-methoxyphenyl)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}-4-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.831697
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7096387
• LogD (pH = 7.4): -0.6945022
• Log P: -0.6926891
• Molar Refractivity: 88.3083 cm^3
• Polarizability: 35.542793 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.33
• LOG S: -2.23
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3