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

• ChemBase ID: 666768
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(c(OC)ccc3)O)CCN([C@@H]2C1)C
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C15H20N2O5S/c1-16-6-7-17(12-9-23(20,21)8-11(12)16)15(19)10-4-3-5-13(22-2)14(10)18/h3-5,11-12,18H,6-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: OHRVXKRKLBNBRN-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.7107935
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.016638897
• LogD (pH = 7.4): 0.06548393
• Log P: 0.08701218
• Molar Refractivity: 84.3662 cm^3
• Polarizability: 33.512875 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.07
• LOG S: -3.05
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 2