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

• ChemBase ID: 697177
• Molecular Formular: C22H23FN4O3S
• Molecular Mass: 442.5064232
• Monoisotopic Mass: 442.14748984
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(F)cccc1)CSCc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1F)N[C@@H]1CN2[C@@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1
• InChI: InChI=1S/C22H23FN4O3S/c23-16-8-4-5-9-17(16)26-22(30)24-15-10-19-20(28)25-18(21(29)27(19)11-15)13-31-12-14-6-2-1-3-7-14/h1-9,15,18-19H,10-13H2,(H,25,28)(H2,24,26,30)/t15-,18-,19-/m0/s1
• InChIKey: KYHCTXNNTVMZFM-SNRMKQJTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.302824
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.870546
• LogD (pH = 7.4): 1.8700689
• Log P: 1.8705521
• Molar Refractivity: 117.0904 cm^3
• Polarizability: 44.409164 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.93
• LOG S: -4.33
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 6