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

• ChemBase ID: 865799
• Molecular Formular: C15H17FN4O3
• Molecular Mass: 320.3188832
• Monoisotopic Mass: 320.12846864
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(F)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C
• InChI: InChI=1S/C15H17FN4O3/c1-8-14(22)20-7-11(6-12(20)13(21)17-8)19-15(23)18-10-4-2-9(16)3-5-10/h2-5,8,11-12H,6-7H2,1H3,(H,17,21)(H2,18,19,23)/t8-,11+,12+/m1/s1
• InChIKey: XEQCJIGHPLZDMZ-ZHAHWJHGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.25
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 3
• Log P: 1.01

JChem

• Molar Refractivity: 80.0513 cm^3
• Polarizability: 30.012817 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.832578
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.18570611
• LogD (pH = 7.4): -0.1858464
• Log P: -0.1857043