1-(4-ethoxyphenyl)-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

• ChemBase ID: 446343
• Molecular Formular: C14H20FN3O2
• Molecular Mass: 281.3259032
• Monoisotopic Mass: 281.15395512
• SMILES: C(=O)(Nc1ccc(cc1)OCC)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C14H20FN3O2/c1-2-20-13-5-3-11(4-6-13)18-14(19)17-9-12-7-10(15)8-16-12/h3-6,10,12,16H,2,7-9H2,1H3,(H2,17,18,19)/t10-,12-/m0/s1
• InChIKey: YIOVZNYSORDGQK-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxyphenyl)-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• IUPAC Traditional name: 1-(4-ethoxyphenyl)-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• Synonyms: N-(4-ethoxyphenyl)-N'-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.207087
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8578783
• LogD (pH = 7.4): -0.33730847
• Log P: 1.1447787
• Molar Refractivity: 75.2676 cm^3
• Polarizability: 28.5907 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.16
• LOG S: -2.24
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5