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

• ChemBase ID: 500267
• Molecular Formular: C16H19FN2O5S
• Molecular Mass: 370.3958632
• Monoisotopic Mass: 370.09987094
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)F)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN2O5S/c17-12-3-1-11(2-4-12)16(22)19-8-7-18(6-5-15(20)21)13-9-25(23,24)10-14(13)19/h1-4,13-14H,5-10H2,(H,20,21)/t13-,14+/m1/s1
• InChIKey: KORSQTSTBLZUIC-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7363577
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5608263
• LogD (pH = 7.4): -3.6501305
• Log P: -2.237029
• Molar Refractivity: 86.9225 cm^3
• Polarizability: 34.355366 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.27
• LOG S: -2.98
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4