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

• ChemBase ID: 383663
• 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)c1ccc(C(F)(F)F)cc1)C2)C(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C(C)C
• InChI: InChI=1S/C18H20F3N3O3/c1-9(2)14-17(27)24-8-12(7-13(24)16(26)23-14)22-15(25)10-3-5-11(6-4-10)18(19,20)21/h3-6,9,12-14H,7-8H2,1-2H3,(H,22,25)(H,23,26)/t12-,13-,14+/m0/s1
• InChIKey: SPRGIMSRXNEJFN-MELADBBJSA-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]-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-isopropyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-(trifluoromethyl)benzamide
• Synonyms: N-[(3R,7S,8aS)-3-isopropyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.88377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3834112
• LogD (pH = 7.4): 1.3832866
• Log P: 1.383413
• Molar Refractivity: 90.3429 cm^3
• Polarizability: 33.79464 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: 2.55
• LOG S: -2.99
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2