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

• ChemBase ID: 533071
• Molecular Formular: C19H24F3N5O3
• Molecular Mass: 427.4207696
• Monoisotopic Mass: 427.18312431
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(C(F)(F)F)cccc1)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H24F3N5O3/c20-19(21,22)12-5-1-2-6-13(12)26-18(30)24-11-9-15-16(28)25-14(7-3-4-8-23)17(29)27(15)10-11/h1-2,5-6,11,14-15H,3-4,7-10,23H2,(H,25,28)(H2,24,26,30)/t11-,14-,15-/m0/s1
• InChIKey: YYBCDVPQHZTQMK-CQDKDKBSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.773874
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.6044247
• LogD (pH = 7.4): -2.1301873
• Log P: -0.16433401
• Molar Refractivity: 103.1208 cm^3
• Polarizability: 38.48745 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.8
• LOG S: -2.05
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6