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

• ChemBase ID: 486451
• Molecular Formular: C10H12F3N3O3
• Molecular Mass: 279.2157896
• Monoisotopic Mass: 279.08307592
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)CC(F)(F)F
• Canonical SMILES: O=C(CC(F)(F)F)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C10H12F3N3O3/c11-10(12,13)2-7(17)15-5-1-6-9(19)14-3-8(18)16(6)4-5/h5-6H,1-4H2,(H,14,19)(H,15,17)/t5-,6+/m1/s1
• InChIKey: LEUWIEDAISSQRG-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.556141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7399405
• LogD (pH = 7.4): -1.7425979
• Log P: -1.7399065
• Molar Refractivity: 55.7686 cm^3
• Polarizability: 21.112759 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: -0.58
• LOG S: -2.05
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2