3-[(4aR,7aS)-4-[3-(ethylsulfanyl)propanoyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase ID: 527637
• Molecular Formular: C14H24N2O5S2
• Molecular Mass: 364.48076
• Monoisotopic Mass: 364.11266388
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCSCC)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: CCSCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C14H24N2O5S2/c1-2-22-8-4-13(17)16-7-6-15(5-3-14(18)19)11-9-23(20,21)10-12(11)16/h11-12H,2-10H2,1H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: NLDDTQQQPUTNGS-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.945355
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1159103
• LogD (pH = 7.4): -4.2759924
• Log P: -2.8727849
• Molar Refractivity: 87.9146 cm^3
• Polarizability: 35.66646 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.18
• LOG S: -3.32
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 7