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

• ChemBase ID: 500870
• Molecular Formular: C19H23F3N4O3
• Molecular Mass: 412.4061296
• Monoisotopic Mass: 412.17222528
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(C(F)(F)F)cccc1)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C19H23F3N4O3/c1-10(2)7-14-17(28)26-9-11(8-15(26)16(27)24-14)23-18(29)25-13-6-4-3-5-12(13)19(20,21)22/h3-6,10-11,14-15H,7-9H2,1-2H3,(H,24,27)(H2,23,25,29)/t11-,14+,15-/m0/s1
• InChIKey: OPYFXUIIMRSMIG-GLQYFDAESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.164585
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.803544
• LogD (pH = 7.4): 1.802891
• Log P: 1.8035524
• Molar Refractivity: 99.4822 cm^3
• Polarizability: 36.96224 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: 2.56
• LOG S: -3.21
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3