(4aS,7aR)-4-benzyl-N-ethyl-N-methyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-sulfonamide

• ChemBase ID: 547466
• Molecular Formular: C16H25N3O4S2
• Molecular Mass: 387.5174
• Monoisotopic Mass: 387.1286483
• SMILES: S(=O)(=O)(N1[C@@H]2[C@H](N(CC1)Cc1ccccc1)CS(=O)(=O)C2)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)C
• InChI: InChI=1S/C16H25N3O4S2/c1-3-17(2)25(22,23)19-10-9-18(11-14-7-5-4-6-8-14)15-12-24(20,21)13-16(15)19/h4-8,15-16H,3,9-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: AUHARGHZMGSFIA-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-4-benzyl-N-ethyl-N-methyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-sulfonamide
• IUPAC Traditional name: (4aS,7aR)-4-benzyl-N-ethyl-N-methyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-sulfonamide
• Synonyms: (4aS*,7aR*)-4-benzyl-N-ethyl-N-methylhexahydrothieno[3,4-b]pyrazine-1(2H)-sulfonamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.42571455
• LogD (pH = 7.4): -0.38879958
• Log P: -0.38830805
• Molar Refractivity: 96.7819 cm^3
• Polarizability: 39.86275 Å^3
• Polar Surface Area: 78.0 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: -0.05
• LOG S: -2.28
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 3