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

• ChemBase ID: 467043
• Molecular Formular: C22H20F3N3O3
• Molecular Mass: 431.4077096
• Monoisotopic Mass: 431.14567618
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C22H20F3N3O3/c23-22(24,25)15-8-6-14(7-9-15)19(29)26-16-11-18-20(30)27-17(21(31)28(18)12-16)10-13-4-2-1-3-5-13/h1-9,16-18H,10-12H2,(H,26,29)(H,27,30)/t16-,17+,18-/m0/s1
• InChIKey: NVWFRTIVRCXFLA-KSZLIROESA-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-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-(trifluoromethyl)benzamide
• Synonyms: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.888473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1522422
• LogD (pH = 7.4): 2.1521192
• Log P: 2.152244
• Molar Refractivity: 105.9663 cm^3
• Polarizability: 39.588696 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: 3.04
• LOG S: -3.64
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4