1-{5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase ID: 396125
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 367.16960518
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(c3ccc(cc3)F)CC2)ccc1C
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C21H22FN3O2/c1-14-2-3-16(12-19(14)25-11-9-23-21(25)27)20(26)24-10-8-17(13-24)15-4-6-18(22)7-5-15/h2-7,12,17H,8-11,13H2,1H3,(H,23,27)
• InChIKey: ABOTUOHQGANZRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{5-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• Synonyms: 1-(5-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-2-methylphenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6523178
• LogD (pH = 7.4): 2.6523178
• Log P: 2.6523178
• Molar Refractivity: 101.8783 cm^3
• Polarizability: 37.957924 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.35
• LOG S: -3.03
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3