2-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1-methyl-1H-pyrrole

• ChemBase ID: 356222
• Molecular Formular: C16H17FN2O
• Molecular Mass: 272.3173832
• Monoisotopic Mass: 272.13249139
• SMILES: C(=O)(N1CC(c2c(F)cccc2)CC1)c1n(ccc1)C
• Canonical SMILES: Fc1ccccc1C1CCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C16H17FN2O/c1-18-9-4-7-15(18)16(20)19-10-8-12(11-19)13-5-2-3-6-14(13)17/h2-7,9,12H,8,10-11H2,1H3
• InChIKey: YDMJEJOLQUAFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1-methyl-1H-pyrrole
• IUPAC Traditional name: 2-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1-methylpyrrole
• Synonyms: 2-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-1-methyl-1H-pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5420756
• LogD (pH = 7.4): 2.5420756
• Log P: 2.5420756
• Molar Refractivity: 76.7868 cm^3
• Polarizability: 28.52396 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 1.15
• LOG S: -2.17
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2