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

• ChemBase ID: 314472
• Molecular Formular: C17H25N3O3S2
• Molecular Mass: 383.5287
• Monoisotopic Mass: 383.13373368
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C17H25N3O3S2/c1-18(2)17(21)20-9-8-19(14-11-25(22,23)12-15(14)20)10-13-6-4-5-7-16(13)24-3/h4-7,14-15H,8-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: KYBQZXUMYNWAPO-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41384426
• LogD (pH = 7.4): 0.5092092
• Log P: 0.5105712
• Molar Refractivity: 101.0932 cm^3
• Polarizability: 40.233654 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.53
• LOG S: -3.3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3