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

• ChemBase ID: 858050
• Molecular Formular: C18H23FN4O3
• Molecular Mass: 362.3986232
• Monoisotopic Mass: 362.17541884
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(F)cc1)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C18H23FN4O3/c1-10(2)7-14-17(25)23-9-13(8-15(23)16(24)22-14)21-18(26)20-12-5-3-11(19)4-6-12/h3-6,10,13-15H,7-9H2,1-2H3,(H,22,24)(H2,20,21,26)/t13-,14-,15-/m0/s1
• InChIKey: HBZRSYAYNIWIOJ-KKUMJFAQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.986111
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0684046
• LogD (pH = 7.4): 1.0683061
• Log P: 1.0684059
• Molar Refractivity: 93.7249 cm^3
• Polarizability: 35.483707 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: 2.47
• LOG S: -2.73
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3