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

• ChemBase ID: 471626
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1nc(ccc1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(n1)C)N(C)C
• InChI: InChI=1S/C16H24N4O3S/c1-12-5-4-6-13(17-12)9-19-7-8-20(16(21)18(2)3)15-11-24(22,23)10-14(15)19/h4-6,14-15H,7-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: OUNPURAMAWIQDH-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2165872
• LogD (pH = 7.4): -1.1238006
• Log P: -1.1224763
• Molar Refractivity: 90.2467 cm^3
• Polarizability: 36.2386 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.01
• LOG S: -1.79
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2