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

• ChemBase ID: 679767
• Molecular Formular: C16H19FN4O4
• Molecular Mass: 350.3448632
• Monoisotopic Mass: 350.13903333
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(F)cc1)[C@H](O)C
• Canonical SMILES: O=C(Nc1ccc(cc1)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)[C@H](O)C
• InChI: InChI=1S/C16H19FN4O4/c1-8(22)13-15(24)21-7-11(6-12(21)14(23)20-13)19-16(25)18-10-4-2-9(17)3-5-10/h2-5,8,11-13,22H,6-7H2,1H3,(H,20,23)(H2,18,19,25)/t8-,11+,12+,13+/m1/s1
• InChIKey: DZGARTLZVXHOPD-YJRXYDGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: -0.81603926
• Molar Refractivity: 86.0138 cm^3
• Polarizability: 32.51821 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.442483
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.8160437
• LogD (pH = 7.4): -0.816388

供应商提供(Chembridge)

• Log P: 0.38
• LOG S: -1.94
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 4