4-{2-[(4aR,7aS)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-2-oxoethoxy}benzoic acid

• ChemBase ID: 387437
• Molecular Formular: C15H18N2O6S
• Molecular Mass: 354.37822
• Monoisotopic Mass: 354.08855731
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COc3ccc(C(=O)O)cc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H18N2O6S/c18-14(7-23-11-3-1-10(2-4-11)15(19)20)17-6-5-16-12-8-24(21,22)9-13(12)17/h1-4,12-13,16H,5-9H2,(H,19,20)/t12-,13+/m0/s1
• InChIKey: QHTZHYDBECWJCH-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3430047
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.986669
• LogD (pH = 7.4): -4.050939
• Log P: -2.9841309
• Molar Refractivity: 83.1752 cm^3
• Polarizability: 33.666897 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.24
• LOG S: -2.89
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 4