N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2-chloro-6-fluorophenyl)acetamide

• ChemBase ID: 637504
• Molecular Formular: C15H15ClFN3O3
• Molecular Mass: 339.7493032
• Monoisotopic Mass: 339.07859726
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(Cc1c(F)cccc1Cl)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C15H15ClFN3O3/c16-10-2-1-3-11(17)9(10)5-13(21)19-8-4-12-15(23)18-6-14(22)20(12)7-8/h1-3,8,12H,4-7H2,(H,18,23)(H,19,21)/t8-,12+/m1/s1
• InChIKey: PMBKTOATFPINQM-PELKAZGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2-chloro-6-fluorophenyl)acetamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(2-chloro-6-fluorophenyl)acetamide
• Synonyms: 2-(2-chloro-6-fluorophenyl)-N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.750499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22380465
• LogD (pH = 7.4): -0.2254955
• Log P: -0.22378303
• Molar Refractivity: 79.9523 cm^3
• Polarizability: 30.815784 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.71
• LOG S: -2.29
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3