3-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-ethoxyphenyl)urea

• ChemBase ID: 571471
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C16H20N4O4/c1-2-24-12-5-3-10(4-6-12)18-16(23)19-11-7-13-15(22)17-8-14(21)20(13)9-11/h3-6,11,13H,2,7-9H2,1H3,(H,17,22)(H2,18,19,23)/t11-,13+/m1/s1
• InChIKey: PZGKFLKPRYTNQW-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.017349
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.69803494
• LogD (pH = 7.4): -0.6981267
• Log P: -0.6980338
• Molar Refractivity: 86.5528 cm^3
• Polarizability: 32.80137 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.68
• LOG S: -2.21
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4