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

• ChemBase ID: 511687
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@@H](NC(=O)c1c(NCCC)cccc1)C2
• Canonical SMILES: CCCNc1ccccc1C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C17H22N4O3/c1-2-7-18-13-6-4-3-5-12(13)16(23)20-11-8-14-17(24)19-9-15(22)21(14)10-11/h3-6,11,14,18H,2,7-10H2,1H3,(H,19,24)(H,20,23)/t11-,14+/m1/s1
• InChIKey: YPFLSZRPYKMRKQ-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.084693
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.049776275
• LogD (pH = 7.4): 0.051313292
• Log P: 0.05141345
• Molar Refractivity: 90.3461 cm^3
• Polarizability: 33.72493 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.17
• LOG S: -2.61
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5