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

• ChemBase ID: 559525
• 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)NCc1cc(F)ccc1)Cc1ccccc1
• Canonical SMILES: O=C(N[C@@H]1CN2[C@@H](C1)C(=O)N[C@@H](C2=O)Cc1ccccc1)NCc1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O3/c23-16-8-4-7-15(9-16)12-24-22(30)25-17-11-19-20(28)26-18(21(29)27(19)13-17)10-14-5-2-1-3-6-14/h1-9,17-19H,10-13H2,(H,26,28)(H2,24,25,30)/t17-,18+,19-/m0/s1
• InChIKey: OKOULSKHWMAGDH-OTWHNJEPSA-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-[(3-fluorophenyl)methyl]urea
• IUPAC Traditional name: 3-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-[(3-fluorophenyl)methyl]urea
• Synonyms: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(3-fluorobenzyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.008471
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1775255
• LogD (pH = 7.4): 1.177432
• Log P: 1.1775267
• Molar Refractivity: 107.7245 cm^3
• Polarizability: 41.350353 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.34
• LOG S: -2.85
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5