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

• ChemBase ID: 824355
• Molecular Formular: C17H19F2N3O3
• Molecular Mass: 351.3478664
• Monoisotopic Mass: 351.13944792
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(ccc(c1)F)F)C2)C(C)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C(C)C)F
• InChI: InChI=1S/C17H19F2N3O3/c1-8(2)14-17(25)22-7-10(6-13(22)16(24)21-14)20-15(23)11-5-9(18)3-4-12(11)19/h3-5,8,10,13-14H,6-7H2,1-2H3,(H,20,23)(H,21,24)/t10-,13-,14-/m0/s1
• InChIKey: RPKNMHHTFZXLBI-BPNCWPANSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.46
• LOG S: -2.62
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 84.802 cm^3
• Polarizability: 32.08637 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.634664
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79094005
• LogD (pH = 7.4): 0.7887341
• Log P: 0.7909683