(4aR,7aS)-N-[3-(3-fluorophenyl)phenyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 785064
• Molecular Formular: C19H20FN3O3S
• Molecular Mass: 389.4438032
• Monoisotopic Mass: 389.12094074
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)Nc3cc(c4cc(F)ccc4)ccc3)CCN[C@H]2C1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)NC(=O)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C19H20FN3O3S/c20-15-5-1-3-13(9-15)14-4-2-6-16(10-14)22-19(24)23-8-7-21-17-11-27(25,26)12-18(17)23/h1-6,9-10,17-18,21H,7-8,11-12H2,(H,22,24)/t17-,18+/m0/s1
• InChIKey: VQQMCKMYTJHAAA-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-N-[3-(3-fluorophenyl)phenyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-N-[3-(3-fluorophenyl)phenyl]-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-N-(3'-fluorobiphenyl-3-yl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.231098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6365867
• LogD (pH = 7.4): 1.3358421
• Log P: 1.3586527
• Molar Refractivity: 100.4413 cm^3
• Polarizability: 40.40293 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -3.35
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2