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

• ChemBase ID: 595896
• Molecular Formular: C14H18N2O6S
• Molecular Mass: 342.36752
• Monoisotopic Mass: 342.08855731
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cocc3)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cocc1
• InChI: InChI=1S/C14H18N2O6S/c17-13(18)1-3-15-4-5-16(14(19)10-2-6-22-7-10)12-9-23(20,21)8-11(12)15/h2,6-7,11-12H,1,3-5,8-9H2,(H,17,18)/t11-,12+/m1/s1
• InChIKey: XQYGWLGHSBFIEI-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.562061
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6674922
• LogD (pH = 7.4): -4.68968
• Log P: -3.244783
• Molar Refractivity: 79.2195 cm^3
• Polarizability: 31.583258 Å^3
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.69
• LOG S: -2.42
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 4