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

• ChemBase ID: 386290
• Molecular Formular: C10H18N2O6S2
• Molecular Mass: 326.38972
• Monoisotopic Mass: 326.06062831
• SMILES: S1(=O)(=O)C[C@@H]2N(S(=O)(=O)C)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)C
• InChI: InChI=1S/C10H18N2O6S2/c1-19(15,16)12-5-4-11(3-2-10(13)14)8-6-20(17,18)7-9(8)12/h8-9H,2-7H2,1H3,(H,13,14)/t8-,9+/m1/s1
• InChIKey: ZWZCDFDRHHDTQI-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 29.491705 Å^3
• Polar Surface Area: 112.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.727759
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.9931164
• LogD (pH = 7.4): -6.163411
• Log P: -4.4280543
• Molar Refractivity: 69.6366 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 112.06 Å^2
• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 1
• Log P: -1.12
• LOG S: -4.0