3-chloro-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 756527
• Molecular Formular: C16H14ClFN2O2
• Molecular Mass: 320.7459632
• Monoisotopic Mass: 320.0727836
• SMILES: c1(C(=O)N2CC(c3c(F)cccc3)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C16H14ClFN2O2/c17-13-7-11(8-19-15(13)21)16(22)20-6-5-10(9-20)12-3-1-2-4-14(12)18/h1-4,7-8,10H,5-6,9H2,(H,19,21)
• InChIKey: CMUFNOOYSFZREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 3-chloro-5-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.24268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8003168
• LogD (pH = 7.4): 1.7949035
• Log P: 1.8003871
• Molar Refractivity: 82.7754 cm^3
• Polarizability: 30.797426 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.8
• LOG S: -2.22
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 2