N-[(3S,7S,8aS)-3-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,5-difluorobenzamide

• ChemBase ID: 570244
• 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(ccc(c1)F)F)C2)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C)F
• InChI: InChI=1S/C15H15F2N3O3/c1-7-15(23)20-6-9(5-12(20)14(22)18-7)19-13(21)10-4-8(16)2-3-11(10)17/h2-4,7,9,12H,5-6H2,1H3,(H,18,22)(H,19,21)/t7-,9-,12-/m0/s1
• InChIKey: UAPIQSHQNVFODP-DXBFQKDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,5-difluorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-methyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,5-difluorobenzamide
• Synonyms: 2,5-difluoro-N-[(3S,7S,8aS)-3-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.534856
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09656245
• LogD (pH = 7.4): -0.09933608
• Log P: -0.09652691
• Molar Refractivity: 75.8064 cm^3
• Polarizability: 28.461636 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: 0.53
• LOG S: -1.73
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2