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

• ChemBase ID: 551788
• Molecular Formular: C19H22FN3O
• Molecular Mass: 327.3958832
• Monoisotopic Mass: 327.17469056
• SMILES: C(=O)(Nc1c(Cc2ccccc2)cccc1)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Nc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C19H22FN3O/c20-16-11-17(21-12-16)13-22-19(24)23-18-9-5-4-8-15(18)10-14-6-2-1-3-7-14/h1-9,16-17,21H,10-13H2,(H2,22,23,24)/t16-,17-/m0/s1
• InChIKey: QJSMPMLZRYBCES-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.503447
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.034779195
• LogD (pH = 7.4): 1.5553489
• Log P: 3.037436
• Molar Refractivity: 93.793 cm^3
• Polarizability: 35.543175 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.98
• LOG S: -4.13
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 5