(4aR,7aS)-4-(3,5-dimethylbenzoyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 520735
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C18H25N3O4S/c1-12-7-13(2)9-14(8-12)17(22)20-5-6-21(18(23)19(3)4)16-11-26(24,25)10-15(16)20/h7-9,15-16H,5-6,10-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: QAPUZEHPWOZNPX-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-4-(3,5-dimethylbenzoyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-4-(3,5-dimethylbenzoyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-4-(3,5-dimethylbenzoyl)-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.26579213
• LogD (pH = 7.4): 0.2657925
• Log P: 0.2657925
• Molar Refractivity: 98.7458 cm^3
• Polarizability: 38.391685 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.47
• LOG S: -2.37
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 1