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

• ChemBase ID: 615049
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1c(OCCC)cccc1)C2
• Canonical SMILES: CCCOc1ccccc1C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C17H21N3O4/c1-2-7-24-14-6-4-3-5-12(14)16(22)19-11-8-13-17(23)18-9-15(21)20(13)10-11/h3-6,11,13H,2,7-10H2,1H3,(H,18,23)(H,19,22)/t11-,13+/m1/s1
• InChIKey: PCGUNANGVOEXEO-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8103485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22903791
• LogD (pH = 7.4): -0.22918548
• Log P: -0.22903594
• Molar Refractivity: 86.6155 cm^3
• Polarizability: 33.280376 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -2.52
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5