(4aS,7aR)-N,N-diethyl-6,6-dioxo-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 630657
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)N(CC)CC)CCN2C(=O)c2ncccc2)C1
• Canonical SMILES: CCN(C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1)CC
• InChI: InChI=1S/C17H24N4O4S/c1-3-19(4-2)17(23)21-10-9-20(14-11-26(24,25)12-15(14)21)16(22)13-7-5-6-8-18-13/h5-8,14-15H,3-4,9-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: SCHUMAFENLAAEY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-N,N-diethyl-6,6-dioxo-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aS,7aR)-N,N-diethyl-6,6-dioxo-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aS*,7aR*)-N,N-diethyl-4-(2-pyridinylcarbonyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8792719
• LogD (pH = 7.4): -0.87925667
• Log P: -0.8792565
• Molar Refractivity: 95.6317 cm^3
• Polarizability: 37.688095 Å^3
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.27
• LOG S: -3.05
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 3