6-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 676829
• Molecular Formular: C17H14FN3O2S
• Molecular Mass: 343.3753632
• Monoisotopic Mass: 343.07907592
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C17H14FN3O2S/c18-14-4-2-1-3-12(14)11-5-6-20(10-11)15(22)13-9-19-17-21(16(13)23)7-8-24-17/h1-4,7-9,11H,5-6,10H2
• InChIKey: JWJLXTOKCYNARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 6-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 6-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1621425
• LogD (pH = 7.4): 2.1621425
• Log P: 2.1621425
• Molar Refractivity: 89.8292 cm^3
• Polarizability: 33.859245 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.03
• LOG S: -2.99
• Polar Surface Area: 54.68 Å^2
• Rotatable Bonds: 2