N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-difluorobenzamide

• ChemBase ID: 350012
• Molecular Formular: C15H15F2N3O3
• Molecular Mass: 323.2947064
• Monoisotopic Mass: 323.1081478
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(c(F)ccc1)F)C2)C
• Canonical SMILES: C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccc(c1F)F
• InChI: InChI=1S/C15H15F2N3O3/c1-7-15(23)20-6-8(5-11(20)14(22)18-7)19-13(21)9-3-2-4-10(16)12(9)17/h2-4,7-8,11H,5-6H2,1H3,(H,18,22)(H,19,21)/t7-,8+,11+/m1/s1
• InChIKey: RXWAIUPFMYQUAW-FYBVGQRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.536365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.096562326
• LogD (pH = 7.4): -0.099326365
• Log P: -0.09652691
• Molar Refractivity: 75.8064 cm^3
• Polarizability: 28.459225 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: 0.46
• LOG S: -1.38
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2