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

• ChemBase ID: 725164
• Molecular Formular: C19H24N4O4S
• Molecular Mass: 404.48326
• Monoisotopic Mass: 404.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3nc4c(nc3O)cccc4)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H24N4O4S/c1-2-22-9-10-23(17-12-28(26,27)11-16(17)22)18(24)8-7-15-19(25)21-14-6-4-3-5-13(14)20-15/h3-6,16-17H,2,7-12H2,1H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: JCKNXEAVKUIXSR-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039278
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.008120772
• LogD (pH = 7.4): 0.16755912
• Log P: 0.1704315
• Molar Refractivity: 102.5861 cm^3
• Polarizability: 42.386806 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.4
• LOG S: -3.34
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4