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

• ChemBase ID: 408836
• Molecular Formular: C17H17N5O4S
• Molecular Mass: 387.41298
• Monoisotopic Mass: 387.10012505
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3nnccc3)CCN2C(=O)c2ncccc2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnn1)c1ccccn1
• InChI: InChI=1S/C17H17N5O4S/c23-16(12-4-1-2-6-18-12)21-8-9-22(15-11-27(25,26)10-14(15)21)17(24)13-5-3-7-19-20-13/h1-7,14-15H,8-11H2/t14-,15+/m1/s1
• InChIKey: ZMZZBLAGZIXJOG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.6641133
• LogD (pH = 7.4): -1.6640968
• Log P: -1.6640966
• Molar Refractivity: 95.6693 cm^3
• Polarizability: 36.836475 Å^3
• Polar Surface Area: 113.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -3.13
• LOG S: -0.66
• Polar Surface Area: 113.43 Å^2
• Rotatable Bonds: 2