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

• ChemBase ID: 701690
• Molecular Formular: C19H22F3N3O3
• Molecular Mass: 397.3914896
• Monoisotopic Mass: 397.16132624
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C2)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H22F3N3O3/c1-10(2)7-14-18(28)25-9-13(8-15(25)17(27)24-14)23-16(26)11-3-5-12(6-4-11)19(20,21)22/h3-6,10,13-15H,7-9H2,1-2H3,(H,23,26)(H,24,27)/t13-,14+,15-/m0/s1
• InChIKey: LOMJHUVXRIHCHD-ZNMIVQPWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.979274
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7500263
• LogD (pH = 7.4): 1.7499264
• Log P: 1.7500279
• Molar Refractivity: 95.0209 cm^3
• Polarizability: 35.604595 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: 3.08
• LOG S: -3.18
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3