3-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-fluoro-2-methylphenyl)urea

• ChemBase ID: 335489
• Molecular Formular: C22H23FN4O3
• Molecular Mass: 410.4414232
• Monoisotopic Mass: 410.17541884
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1C)F)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cc(F)ccc1C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C22H23FN4O3/c1-13-7-8-15(23)10-17(13)26-22(30)24-16-11-19-20(28)25-18(21(29)27(19)12-16)9-14-5-3-2-4-6-14/h2-8,10,16,18-19H,9,11-12H2,1H3,(H,25,28)(H2,24,26,30)/t16-,18+,19-/m0/s1
• InChIKey: VNCWUADAZQKNNZ-UHOSZYNNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.570044
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9840401
• LogD (pH = 7.4): 1.9837834
• Log P: 1.9840435
• Molar Refractivity: 109.7115 cm^3
• Polarizability: 41.267567 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.37
• LOG S: -3.04
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4