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

• ChemBase ID: 583188
• Molecular Formular: C22H21F3N4O3
• Molecular Mass: 446.4223496
• Monoisotopic Mass: 446.15657521
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(C(F)(F)F)cc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C22H21F3N4O3/c23-22(24,25)14-6-8-15(9-7-14)26-21(32)27-16-11-18-19(30)28-17(20(31)29(18)12-16)10-13-4-2-1-3-5-13/h1-9,16-18H,10-12H2,(H,28,30)(H2,26,27,32)/t16-,17+,18-/m0/s1
• InChIKey: BYPJDEMHOBDYQU-KSZLIROESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.936107
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2057672
• LogD (pH = 7.4): 2.2056565
• Log P: 2.2057686
• Molar Refractivity: 110.4276 cm^3
• Polarizability: 40.944897 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.4
• LOG S: -3.7
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4