(4aR,7aS)-1-ethyl-4-(pyrrolidine-1-sulfonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 430924
• Molecular Formular: C12H23N3O4S2
• Molecular Mass: 337.45872
• Monoisotopic Mass: 337.11299823
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CC)N1CCCC1
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C12H23N3O4S2/c1-2-13-7-8-15(12-10-20(16,17)9-11(12)13)21(18,19)14-5-3-4-6-14/h11-12H,2-10H2,1H3/t11-,12+/m1/s1
• InChIKey: JOPVDFZCUOMGHG-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-ethyl-4-(pyrrolidine-1-sulfonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-ethyl-4-(pyrrolidine-1-sulfonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-ethyl-4-(pyrrolidin-1-ylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.7506799
• LogD (pH = 7.4): -1.7075621
• Log P: -1.7069837
• Molar Refractivity: 79.7103 cm^3
• Polarizability: 33.28888 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: 5
• H Donor: 0
• Log P: -1.46
• LOG S: -0.72
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 1