N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-chloro-6-fluoro-3-methylbenzamide

• ChemBase ID: 329594
• Molecular Formular: C15H15ClFN3O3
• Molecular Mass: 339.7493032
• Monoisotopic Mass: 339.07859726
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1c(c(ccc1F)C)Cl)C2
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@@H](C2)NC(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C15H15ClFN3O3/c1-7-2-3-9(17)12(13(7)16)15(23)19-8-4-10-14(22)18-5-11(21)20(10)6-8/h2-3,8,10H,4-6H2,1H3,(H,18,22)(H,19,23)/t8-,10+/m1/s1
• InChIKey: JLRPYFXIRDPDFG-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-chloro-6-fluoro-3-methylbenzamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-chloro-6-fluoro-3-methylbenzamide
• Synonyms: 2-chloro-N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-6-fluoro-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.624799
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3094441
• LogD (pH = 7.4): 0.30718753
• Log P: 0.30947298
• Molar Refractivity: 80.9421 cm^3
• Polarizability: 30.561562 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: 3
• H Donor: 2
• Log P: 0.25
• LOG S: -3.2
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2