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

• ChemBase ID: 852497
• Molecular Formular: C22H19F4N3O3
• Molecular Mass: 449.3981728
• Monoisotopic Mass: 449.13625436
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(C(F)(F)F)c(cc1)F)C2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1)C(F)(F)F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C22H19F4N3O3/c23-16-7-6-13(9-15(16)22(24,25)26)19(30)27-14-10-18-20(31)28-17(21(32)29(18)11-14)8-12-4-2-1-3-5-12/h1-7,9,14,17-18H,8,10-11H2,(H,27,30)(H,28,31)/t14-,17+,18-/m0/s1
• InChIKey: UFGPKJBCBCLYRQ-QGTPRVQTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.639478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2949178
• LogD (pH = 7.4): 2.2927363
• Log P: 2.294946
• Molar Refractivity: 106.1827 cm^3
• Polarizability: 39.39463 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: 3.25
• LOG S: -3.85
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4