N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-acetylbenzamide

• ChemBase ID: 465954
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1cc(C(=O)C)ccc1)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)NC(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C17H19N3O4/c1-10(21)11-4-3-5-12(6-11)16(23)18-13-7-14-17(24)19(2)9-15(22)20(14)8-13/h3-6,13-14H,7-9H2,1-2H3,(H,18,23)/t13-,14-/m0/s1
• InChIKey: FYYPLLBCWNOWFV-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-acetylbenzamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-3-acetylbenzamide
• Synonyms: 3-acetyl-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1693716
• LogD (pH = 7.4): -1.1693715
• Log P: -1.1693715
• Molar Refractivity: 86.1792 cm^3
• Polarizability: 32.66386 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.36
• LOG S: -1.75
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3