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

• ChemBase ID: 746715
• Molecular Formular: C16H19FN4O3
• Molecular Mass: 334.3454632
• Monoisotopic Mass: 334.14411871
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(F)cccc1)CC
• Canonical SMILES: CC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1F
• InChI: InChI=1S/C16H19FN4O3/c1-2-11-15(23)21-8-9(7-13(21)14(22)19-11)18-16(24)20-12-6-4-3-5-10(12)17/h3-6,9,11,13H,2,7-8H2,1H3,(H,19,22)(H2,18,20,24)/t9-,11-,13-/m0/s1
• InChIKey: OUTBQOXKAFHEOH-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-fluorophenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-fluorophenyl)urea
• Synonyms: N-[(3S,7S,8aS)-3-ethyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(2-fluorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.255964
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.3368113
• LogD (pH = 7.4): 0.33628023
• Log P: 0.3368181
• Molar Refractivity: 84.5753 cm^3
• Polarizability: 31.835394 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.09
• LOG S: -2.23
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2