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

• ChemBase ID: 685816
• Molecular Formular: C15H17FN2O5S
• Molecular Mass: 356.3692832
• Monoisotopic Mass: 356.08422087
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3c(F)cccc3)CCN([C@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccc1F
• InChI: InChI=1S/C15H17FN2O5S/c16-11-4-2-1-3-10(11)15(21)18-6-5-17(7-14(19)20)12-8-24(22,23)9-13(12)18/h1-4,12-13H,5-9H2,(H,19,20)/t12-,13+/m0/s1
• InChIKey: IGZRENMCBHELJL-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8269883
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6790833
• LogD (pH = 7.4): -3.8591607
• Log P: -2.284855
• Molar Refractivity: 82.2231 cm^3
• Polarizability: 32.54007 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.47
• LOG S: -4.78
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3