N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 700648
• Molecular Formular: C13H20FN3O2
• Molecular Mass: 269.3152032
• Monoisotopic Mass: 269.15395512
• SMILES: c1(cc(no1)CC(C)C)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC[C@H]1NC[C@H](C1)F)C
• InChI: InChI=1S/C13H20FN3O2/c1-8(2)3-10-5-12(19-17-10)13(18)16-7-11-4-9(14)6-15-11/h5,8-9,11,15H,3-4,6-7H2,1-2H3,(H,16,18)/t9-,11-/m0/s1
• InChIKey: YVKNKPRFUYZTJH-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-3-isobutyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.446877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2630854
• LogD (pH = 7.4): -0.7432793
• Log P: 0.7401578
• Molar Refractivity: 69.282 cm^3
• Polarizability: 26.231926 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -2.71
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 5