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

• ChemBase ID: 654698
• Molecular Formular: C15H15F2N3O4
• Molecular Mass: 339.2941064
• Monoisotopic Mass: 339.10306242
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1c(c(ccc1OC)F)F)C2
• Canonical SMILES: COc1ccc(c(c1C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)F)F
• InChI: InChI=1S/C15H15F2N3O4/c1-24-10-3-2-8(16)13(17)12(10)15(23)19-7-4-9-14(22)18-5-11(21)20(9)6-7/h2-3,7,9H,4-6H2,1H3,(H,18,22)(H,19,23)/t7-,9+/m1/s1
• InChIKey: HFKBLKRVBXKSPL-APPZFPTMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4666815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.82300395
• LogD (pH = 7.4): -0.82624686
• Log P: -0.8229624
• Molar Refractivity: 77.7757 cm^3
• Polarizability: 29.217884 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.01
• LOG S: -2.97
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3