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

• ChemBase ID: 718484
• Molecular Formular: C18H21F3N4O3
• Molecular Mass: 398.3795496
• Monoisotopic Mass: 398.15657521
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(C(F)(F)F)ccc1)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O3/c1-2-4-13-16(27)25-9-12(8-14(25)15(26)24-13)23-17(28)22-11-6-3-5-10(7-11)18(19,20)21/h3,5-7,12-14H,2,4,8-9H2,1H3,(H,24,26)(H2,22,23,28)/t12-,13-,14-/m0/s1
• InChIKey: FNQXFKGUULYDQI-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.958985
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.516532
• LogD (pH = 7.4): 1.516427
• Log P: 1.5165333
• Molar Refractivity: 94.9336 cm^3
• Polarizability: 35.15154 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: 3.04
• LOG S: -3.54
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2