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

• ChemBase ID: 711962
• 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)c1ccc(C(F)(F)F)cc1)C2)CC
• Canonical SMILES: CC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3/c1-2-12-16(26)23-8-11(7-13(23)15(25)22-12)21-14(24)9-3-5-10(6-4-9)17(18,19)20/h3-6,11-13H,2,7-8H2,1H3,(H,21,24)(H,22,25)/t11-,12-,13-/m0/s1
• InChIKey: JPGFVTGNXRXOJS-AVGNSLFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.0184382
• LogD (pH = 7.4): 1.0183055
• Log P: 1.0184401
• Molar Refractivity: 85.8713 cm^3
• Polarizability: 31.987776 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.856364
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.15
• LOG S: -3.07
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3