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

• ChemBase ID: 692224
• Molecular Formular: C16H17F3N4O3
• Molecular Mass: 370.3263896
• Monoisotopic Mass: 370.12527508
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C
• InChI: InChI=1S/C16H17F3N4O3/c1-8-14(25)23-7-11(6-12(23)13(24)20-8)22-15(26)21-10-4-2-9(3-5-10)16(17,18)19/h2-5,8,11-12H,6-7H2,1H3,(H,20,24)(H2,21,22,26)/t8-,11-,12-/m0/s1
• InChIKey: ZQHPECHHROULAP-UWJYBYFXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.885211
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5494406
• LogD (pH = 7.4): 0.54931635
• Log P: 0.54944223
• Molar Refractivity: 85.8086 cm^3
• Polarizability: 31.54082 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.98
• LOG S: -2.59
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2