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

• ChemBase ID: 725497
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1cc(c(cc1C)C)C)C2
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@@H](C2)NC(=O)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C17H21N3O3/c1-9-4-11(3)13(5-10(9)2)16(22)19-12-6-14-17(23)18-7-15(21)20(14)8-12/h4-5,12,14H,6-8H2,1-3H3,(H,18,23)(H,19,22)/t12-,14+/m1/s1
• InChIKey: DOFJGKLUEMJOCW-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.160223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58956796
• LogD (pH = 7.4): 0.58950233
• Log P: 0.58956915
• Molar Refractivity: 86.0033 cm^3
• Polarizability: 32.34457 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.97
• LOG S: -2.33
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2