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

• ChemBase ID: 766425
• Molecular Formular: C14H19N5O4S
• Molecular Mass: 353.39676
• Monoisotopic Mass: 353.11577511
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1nccnc1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnccn1)N(C)C
• InChI: InChI=1S/C14H19N5O4S/c1-17(2)14(21)19-6-5-18(11-8-24(22,23)9-12(11)19)13(20)10-7-15-3-4-16-10/h3-4,7,11-12H,5-6,8-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: WQPDXGZOIWRMAS-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -2.01
• LOG S: -1.37
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 1
• H Acceptors: 6
• H Donor: 0

JChem

• Molar Refractivity: 83.9776 cm^3
• Polarizability: 33.20094 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.8105452
• LogD (pH = 7.4): -2.8105447
• Log P: -2.8105447