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

• ChemBase ID: 661780
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C16H20N4O4/c1-19-9-14(21)20-8-11(7-13(20)15(19)22)18-16(23)17-10-4-3-5-12(6-10)24-2/h3-6,11,13H,7-9H2,1-2H3,(H2,17,18,23)/t11-,13+/m1/s1
• InChIKey: XILIAWXFLKTOBK-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.131502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8311657
• LogD (pH = 7.4): -0.83116645
• Log P: -0.8311657
• Molar Refractivity: 86.7009 cm^3
• Polarizability: 32.80236 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.62
• LOG S: -2.4
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3