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

• ChemBase ID: 866250
• Molecular Formular: C16H19FN2O5S
• Molecular Mass: 370.3958632
• Monoisotopic Mass: 370.09987094
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(cc3)F)C)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C16H19FN2O5S/c1-10-6-11(17)2-3-12(10)16(22)19-5-4-18(7-15(20)21)13-8-25(23,24)9-14(13)19/h2-3,6,13-14H,4-5,7-9H2,1H3,(H,20,21)/t13-,14+/m1/s1
• InChIKey: SHVDMLAXUNHWIA-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.6780428
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3215609
• LogD (pH = 7.4): -3.3768685
• Log P: -1.9982609
• Molar Refractivity: 87.2643 cm^3
• Polarizability: 34.285065 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: 0.58
• LOG S: -4.47
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3