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

• ChemBase ID: 453073
• Molecular Formular: C17H19F3N4O3
• Molecular Mass: 384.3529696
• Monoisotopic Mass: 384.14092515
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(C(F)(F)F)cccc1)CC
• Canonical SMILES: CC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O3/c1-2-11-15(26)24-8-9(7-13(24)14(25)22-11)21-16(27)23-12-6-4-3-5-10(12)17(18,19)20/h3-6,9,11,13H,2,7-8H2,1H3,(H,22,25)(H2,21,23,27)/t9-,11-,13-/m0/s1
• InChIKey: INTQAWONNRHBSB-GAFUQQFSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.042942
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0719537
• LogD (pH = 7.4): 1.0710899
• Log P: 1.0719646
• Molar Refractivity: 90.3326 cm^3
• Polarizability: 33.345337 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.63
• LOG S: -3.12
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2