1-(5-acetyl-2-ethoxyphenyl)-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

• ChemBase ID: 520617
• Molecular Formular: C16H22FN3O3
• Molecular Mass: 323.3625832
• Monoisotopic Mass: 323.1645198
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1OCC)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NC[C@H]1NC[C@H](C1)F)C(=O)C
• InChI: InChI=1S/C16H22FN3O3/c1-3-23-15-5-4-11(10(2)21)6-14(15)20-16(22)19-9-13-7-12(17)8-18-13/h4-6,12-13,18H,3,7-9H2,1-2H3,(H2,19,20,22)/t12-,13-/m0/s1
• InChIKey: NTTVQMYBVWTSBH-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-2-ethoxyphenyl)-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• IUPAC Traditional name: 1-(5-acetyl-2-ethoxyphenyl)-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• Synonyms: N-(5-acetyl-2-ethoxyphenyl)-N'-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 85.6704 cm^3
• Polarizability: 32.353256 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.832764
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2550368
• LogD (pH = 7.4): -0.6847958
• Log P: 0.7024262

供应商提供(Chembridge)

• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 3
• Log P: 1.38
• LOG S: -2.74