4-[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 643810
• Molecular Formular: C12H23N3O5S2
• Molecular Mass: 353.45812
• Monoisotopic Mass: 353.10791285
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCS(=O)(=O)N)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C12H23N3O5S2/c1-2-14-5-6-15(11-9-21(17,18)8-10(11)14)12(16)4-3-7-22(13,19)20/h10-11H,2-9H2,1H3,(H2,13,19,20)/t10-,11+/m1/s1
• InChIKey: PXJCPMXITRLYLD-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[(4aS,7aR)-4-ethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-4-oxobutane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9337115
• LogD (pH = 7.4): -2.7579658
• Log P: -2.755175
• Molar Refractivity: 81.0862 cm^3
• Polarizability: 33.769062 Å^3
• Polar Surface Area: 117.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.47
• LOG S: -1.83
• Polar Surface Area: 117.85 Å^2
• Rotatable Bonds: 5