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

• ChemBase ID: 566597
• Molecular Formular: C17H21FN4O3
• Molecular Mass: 348.3720432
• Monoisotopic Mass: 348.15976877
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(F)ccc1)C(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C(C)C
• InChI: InChI=1S/C17H21FN4O3/c1-9(2)14-16(24)22-8-12(7-13(22)15(23)21-14)20-17(25)19-11-5-3-4-10(18)6-11/h3-6,9,12-14H,7-8H2,1-2H3,(H,21,23)(H2,19,20,25)/t12-,13-,14+/m0/s1
• InChIKey: ZVCOALGCGAWRLY-MELADBBJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.612885
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.70178795
• LogD (pH = 7.4): 0.70155525
• Log P: 0.7017909
• Molar Refractivity: 89.0469 cm^3
• Polarizability: 33.65851 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.94
• LOG S: -2.03
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2