N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trifluorobenzamide

• ChemBase ID: 708633
• Molecular Formular: C21H18F3N3O3
• Molecular Mass: 417.3811296
• Monoisotopic Mass: 417.13002611
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(cc(c(c1)F)F)F)C2)Cc1ccccc1
• Canonical SMILES: O=C1[C@@H](Cc2ccccc2)NC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C21H18F3N3O3/c22-14-9-16(24)15(23)8-13(14)19(28)25-12-7-18-20(29)26-17(21(30)27(18)10-12)6-11-4-2-1-3-5-11/h1-5,8-9,12,17-18H,6-7,10H2,(H,25,28)(H,26,29)/t12-,17+,18-/m0/s1
• InChIKey: STDKVYFIULKECI-RZAIGCCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trifluorobenzamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,4,5-trifluorobenzamide
• Synonyms: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.324655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7024437
• LogD (pH = 7.4): 1.6979548
• Log P: 1.7025014
• Molar Refractivity: 100.6418 cm^3
• Polarizability: 37.68551 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: 2.05
• LOG S: -3.17
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4