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

• ChemBase ID: 599205
• Molecular Formular: C18H20F3N3O3
• Molecular Mass: 383.3649096
• Monoisotopic Mass: 383.14567618
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(cc(c(c1)F)F)F)C2)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(F)c(cc1F)F)C
• InChI: InChI=1S/C18H20F3N3O3/c1-8(2)3-14-18(27)24-7-9(4-15(24)17(26)23-14)22-16(25)10-5-12(20)13(21)6-11(10)19/h5-6,8-9,14-15H,3-4,7H2,1-2H3,(H,22,25)(H,23,26)/t9-,14-,15-/m0/s1
• InChIKey: WYLJMOKWYNUYPF-LNHVQRHZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.33077
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3002284
• LogD (pH = 7.4): 1.2958018
• Log P: 1.3002852
• Molar Refractivity: 89.6964 cm^3
• Polarizability: 33.709995 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: 2.09
• LOG S: -3.15
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3