3-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-chloro-2-methoxyphenyl)urea

• ChemBase ID: 826732
• Molecular Formular: C15H17ClN4O4
• Molecular Mass: 352.77288
• Monoisotopic Mass: 352.09383272
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)Cl
• InChI: InChI=1S/C15H17ClN4O4/c1-24-12-3-2-8(16)4-10(12)19-15(23)18-9-5-11-14(22)17-6-13(21)20(11)7-9/h2-4,9,11H,5-7H2,1H3,(H,17,22)(H2,18,19,23)/t9-,11+/m1/s1
• InChIKey: WAXHTVSPNWZJPQ-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-chloro-2-methoxyphenyl)urea
• IUPAC Traditional name: 3-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-chloro-2-methoxyphenyl)urea
• Synonyms: N-(5-chloro-2-methoxyphenyl)-N'-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.448871
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.45080143
• LogD (pH = 7.4): -0.45114186
• Log P: -0.45079708
• Molar Refractivity: 86.609 cm^3
• Polarizability: 32.912453 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.09
• LOG S: -2.7
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3