3-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-fluoro-2-methylphenyl)urea

• ChemBase ID: 683572
• Molecular Formular: C23H25FN4O4
• Molecular Mass: 440.4674032
• Monoisotopic Mass: 440.18598352
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1C)F)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C23H25FN4O4/c1-13-3-6-15(24)10-18(13)27-23(31)25-16-11-20-21(29)26-19(22(30)28(20)12-16)9-14-4-7-17(32-2)8-5-14/h3-8,10,16,19-20H,9,11-12H2,1-2H3,(H,26,29)(H2,25,27,31)/t16-,19-,20-/m0/s1
• InChIKey: VRPAMUAIPVZHTK-VDGAXYAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-fluoro-2-methylphenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-fluoro-2-methylphenyl)urea
• Synonyms: N-(5-fluoro-2-methylphenyl)-N'-[(3S,7S,8aS)-3-(4-methoxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.45319
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8263679
• LogD (pH = 7.4): 1.8260319
• Log P: 1.8263721
• Molar Refractivity: 116.1747 cm^3
• Polarizability: 43.811638 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.29
• LOG S: -3.27
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4