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

• ChemBase ID: 465012
• Molecular Formular: C15H17ClN4O3
• Molecular Mass: 336.77348
• Monoisotopic Mass: 336.0989181
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C
• InChI: InChI=1S/C15H17ClN4O3/c1-8-14(22)20-7-11(6-12(20)13(21)17-8)19-15(23)18-10-4-2-3-9(16)5-10/h2-5,8,11-12H,6-7H2,1H3,(H,17,21)(H2,18,19,23)/t8-,11-,12-/m0/s1
• InChIKey: XFNSKGWXAAQAQD-UWJYBYFXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.618584
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.2756355
• LogD (pH = 7.4): 0.27540585
• Log P: 0.27563843
• Molar Refractivity: 84.6397 cm^3
• Polarizability: 32.184017 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.58
• LOG S: -1.92
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2