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

• ChemBase ID: 481189
• Molecular Formular: C17H18F3N3O3
• Molecular Mass: 369.3383296
• Monoisotopic Mass: 369.13002611
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(cc(c(c1)F)F)F)C2)C(C)C
• Canonical SMILES: CC([C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(F)c(cc1F)F)C
• InChI: InChI=1S/C17H18F3N3O3/c1-7(2)14-17(26)23-6-8(3-13(23)16(25)22-14)21-15(24)9-4-11(19)12(20)5-10(9)18/h4-5,7-8,13-14H,3,6H2,1-2H3,(H,21,24)(H,22,25)/t8-,13-,14+/m0/s1
• InChIKey: WNRQLMVWRNKKJZ-ULCPSODYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.21072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9335953
• LogD (pH = 7.4): 0.92777145
• Log P: 0.9336702
• Molar Refractivity: 85.0184 cm^3
• Polarizability: 31.903732 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.56
• LOG S: -2.5
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2