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

• ChemBase ID: 332473
• 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(c(F)ccc1)F)C2)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccc(c1F)F
• InChI: InChI=1S/C17H19F2N3O3/c1-2-4-12-17(25)22-8-9(7-13(22)16(24)21-12)20-15(23)10-5-3-6-11(18)14(10)19/h3,5-6,9,12-13H,2,4,7-8H2,1H3,(H,20,23)(H,21,24)/t9-,12-,13-/m0/s1
• InChIKey: KFRMKIIEJSWZQW-XDTLVQLUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.672961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8705383
• LogD (pH = 7.4): 0.86851794
• Log P: 0.87056416
• Molar Refractivity: 84.9314 cm^3
• Polarizability: 32.083923 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: 1.52
• LOG S: -2.6
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2