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

• ChemBase ID: 678569
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1cc3c(nc1)cccc3)C2
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C17H16N4O3/c22-15-8-19-17(24)14-6-12(9-21(14)15)20-16(23)11-5-10-3-1-2-4-13(10)18-7-11/h1-5,7,12,14H,6,8-9H2,(H,19,24)(H,20,23)/t12-,14+/m1/s1
• InChIKey: RKZRLMLWLASONW-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.02568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.79442215
• LogD (pH = 7.4): -0.7931489
• Log P: -0.7930404
• Molar Refractivity: 84.801 cm^3
• Polarizability: 33.641636 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.5
• LOG S: -1.99
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 2