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

• ChemBase ID: 581623
• Molecular Formular: C18H19F4N3O3
• Molecular Mass: 401.3553728
• Monoisotopic Mass: 401.13625436
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(C(F)(F)F)c(cc1)F)C2)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C18H19F4N3O3/c1-2-3-13-17(28)25-8-10(7-14(25)16(27)24-13)23-15(26)9-4-5-12(19)11(6-9)18(20,21)22/h4-6,10,13-14H,2-3,7-8H2,1H3,(H,23,26)(H,24,27)/t10-,13-,14-/m0/s1
• InChIKey: ATNGTTGPJASYOR-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]-4-fluoro-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide
• Synonyms: N-[(3S,7S,8aS)-1,4-dioxo-3-propyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.634063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6056823
• LogD (pH = 7.4): 1.6034734
• Log P: 1.6057107
• Molar Refractivity: 90.6887 cm^3
• Polarizability: 33.636436 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -3.65
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2