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

• ChemBase ID: 605917
• 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)Nc1ccc(F)cc1)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccc(cc1)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H21FN4O4/c22-13-3-5-14(6-4-13)23-21(30)24-15-10-18-19(28)25-17(20(29)26(18)11-15)9-12-1-7-16(27)8-2-12/h1-8,15,17-18,27H,9-11H2,(H,25,28)(H2,23,24,30)/t15-,17-,18-/m0/s1
• InChIKey: HYNMSHHAXYUXLI-SZMVWBNQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.478148
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.1670116
• LogD (pH = 7.4): 1.1634868
• Log P: 1.1670567
• Molar Refractivity: 106.6512 cm^3
• Polarizability: 40.158 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: 1.77
• LOG S: -2.71
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 4