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

• ChemBase ID: 471993
• Molecular Formular: C18H23FN4O3
• Molecular Mass: 362.3986232
• Monoisotopic Mass: 362.17541884
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(F)cccc1)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1F)C
• InChI: InChI=1S/C18H23FN4O3/c1-3-10(2)15-17(25)23-9-11(8-14(23)16(24)22-15)20-18(26)21-13-7-5-4-6-12(13)19/h4-7,10-11,14-15H,3,8-9H2,1-2H3,(H,22,24)(H2,20,21,26)/t10-,11-,14-,15-/m0/s1
• InChIKey: QHOKHHDINOCILC-GVARAGBVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.353323
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1463542
• LogD (pH = 7.4): 1.1459292
• Log P: 1.1463596
• Molar Refractivity: 93.6479 cm^3
• Polarizability: 35.484795 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: 2.02
• LOG S: -2.79
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3