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

• ChemBase ID: 684858
• Molecular Formular: C17H23FN2O4S
• Molecular Mass: 370.4389232
• Monoisotopic Mass: 370.13625645
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1cc(c(cc1)F)C
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C17H23FN2O4S/c1-12-8-13(2-3-14(12)18)9-20-7-6-19(5-4-17(21)22)15-10-25(23,24)11-16(15)20/h2-3,8,15-16H,4-7,9-11H2,1H3,(H,21,22)/t15-,16+/m1/s1
• InChIKey: PWEVNAHVWRHSBH-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0815423
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6742321
• LogD (pH = 7.4): -2.294054
• Log P: -1.656406
• Molar Refractivity: 91.6346 cm^3
• Polarizability: 36.536606 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.67
• LOG S: -4.54
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5