3-[(4aR,7aS)-6,6-dioxo-4-[2-(propylsulfanyl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase ID: 488321
• Molecular Formular: C14H24N2O5S2
• Molecular Mass: 364.48076
• Monoisotopic Mass: 364.11266388
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CSCCC)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: CCCSCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C14H24N2O5S2/c1-2-7-22-8-13(17)16-6-5-15(4-3-14(18)19)11-9-23(20,21)10-12(11)16/h11-12H,2-10H2,1H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: KRYHTIXQEUWIJH-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4aR,7aS)-6,6-dioxo-4-[2-(propylsulfanyl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(4aR,7aS)-6,6-dioxo-4-[2-(propylsulfanyl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• Synonyms: 3-[(4aR*,7aS*)-6,6-dioxido-4-[(propylthio)acetyl]hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9758058
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9290988
• LogD (pH = 7.4): -4.1981425
• Log P: -2.541426
• Molar Refractivity: 87.8376 cm^3
• Polarizability: 35.669205 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: 0.49
• LOG S: -2.28
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 7