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

• ChemBase ID: 839164
• Molecular Formular: C21H21FN4O3
• Molecular Mass: 396.4148432
• Monoisotopic Mass: 396.15976877
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(F)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1F)N[C@@H]1CN2[C@@H](C1)C(=O)N[C@@H](C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H21FN4O3/c22-15-8-4-5-9-16(15)25-21(29)23-14-11-18-19(27)24-17(20(28)26(18)12-14)10-13-6-2-1-3-7-13/h1-9,14,17-18H,10-12H2,(H,24,27)(H2,23,25,29)/t14-,17+,18-/m0/s1
• InChIKey: LTIYRFYDUQBMHF-QGTPRVQTSA-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-(2-fluorophenyl)urea
• IUPAC Traditional name: 3-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-fluorophenyl)urea
• Synonyms: N-[(3R,7S,8aS)-3-benzyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(2-fluorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.332308
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4706163
• LogD (pH = 7.4): 1.4701705
• Log P: 1.4706221
• Molar Refractivity: 104.6703 cm^3
• Polarizability: 39.510365 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: 1.98
• LOG S: -2.78
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4