(4aR,7aS)-1-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 528813
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CCc3nc4c(nc3O)cccc4)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C17H20N4O4S/c22-16(21-8-7-18-14-9-26(24,25)10-15(14)21)6-5-13-17(23)20-12-4-2-1-3-11(12)19-13/h1-4,14-15,18H,5-10H2,(H,20,23)/t14-,15+/m0/s1
• InChIKey: JVQJOBLWTUEBEX-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039302
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2948357
• LogD (pH = 7.4): -0.59256095
• Log P: -0.5694244
• Molar Refractivity: 92.5428 cm^3
• Polarizability: 38.71446 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.48
• LOG S: -2.35
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 3