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

• ChemBase ID: 547799
• Molecular Formular: C16H19FN4O3
• Molecular Mass: 334.3454632
• Monoisotopic Mass: 334.14411871
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)NCc1cc(F)ccc1)C
• Canonical SMILES: O=C(N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C)NCc1cccc(c1)F
• InChI: InChI=1S/C16H19FN4O3/c1-9-15(23)21-8-12(6-13(21)14(22)19-9)20-16(24)18-7-10-3-2-4-11(17)5-10/h2-5,9,12-13H,6-8H2,1H3,(H,19,22)(H2,18,20,24)/t9-,12+,13+/m1/s1
• InChIKey: REUMYGQNHBIINV-ICCXJUOJSA-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-[(3-fluorophenyl)methyl]urea
• IUPAC Traditional name: 3-[(3R,7S,8aS)-3-methyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-[(3-fluorophenyl)methyl]urea
• Synonyms: N-(3-fluorobenzyl)-N'-[(3R,7S,8aS)-3-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.970124
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.47880098
• LogD (pH = 7.4): -0.47890314
• Log P: -0.47879964
• Molar Refractivity: 83.1055 cm^3
• Polarizability: 31.843477 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: 0.93
• LOG S: -1.42
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3