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

• ChemBase ID: 490068
• Molecular Formular: C21H21FN4O4
• Molecular Mass: 412.4142432
• Monoisotopic Mass: 412.15468339
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(F)cccc1)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccccc1F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H21FN4O4/c22-15-3-1-2-4-16(15)25-21(30)23-13-10-18-19(28)24-17(20(29)26(18)11-13)9-12-5-7-14(27)8-6-12/h1-8,13,17-18,27H,9-11H2,(H,24,28)(H2,23,25,30)/t13-,17+,18-/m0/s1
• InChIKey: JMFAAVCEAHCFCB-VHSSKADRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.421931
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.167006
• LogD (pH = 7.4): 1.1630424
• Log P: 1.1670567
• Molar Refractivity: 106.6512 cm^3
• Polarizability: 40.159092 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.32
• LOG S: -2.52
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 4