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

• ChemBase ID: 652917
• 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)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C17H19F2N3O3/c1-2-3-13-17(25)22-8-10(7-14(22)16(24)21-13)20-15(23)11-6-9(18)4-5-12(11)19/h4-6,10,13-14H,2-3,7-8H2,1H3,(H,20,23)(H,21,24)/t10-,13-,14-/m0/s1
• InChIKey: YPMSMZBALDYSMI-BPNCWPANSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.671526
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8705382
• LogD (pH = 7.4): 0.8685112
• Log P: 0.87056416
• Molar Refractivity: 84.9314 cm^3
• Polarizability: 32.08637 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.59
• LOG S: -2.63
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2