(4aR,7aS)-1-acetyl-4-(pyrazine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 397288
• Molecular Formular: C13H16N4O4S
• Molecular Mass: 324.35554
• Monoisotopic Mass: 324.08922601
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nccnc3)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnccn1
• InChI: InChI=1S/C13H16N4O4S/c1-9(18)16-4-5-17(12-8-22(20,21)7-11(12)16)13(19)10-6-14-2-3-15-10/h2-3,6,11-12H,4-5,7-8H2,1H3/t11-,12+/m1/s1
• InChIKey: KSGBBCQYXDMLMV-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-acetyl-4-(pyrazine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-acetyl-4-(pyrazine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-acetyl-4-(2-pyrazinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.9243517
• LogD (pH = 7.4): -2.9243515
• Log P: -2.9243515
• Molar Refractivity: 75.5075 cm^3
• Polarizability: 30.21654 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -2.47
• LOG S: -0.77
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 1