6-ethyl-4-{[(3R)-3-fluoropyrrolidin-1-yl]methyl}-2H-chromen-2-one

• ChemBase ID: 519505
• Molecular Formular: C16H18FNO2
• Molecular Mass: 275.3180232
• Monoisotopic Mass: 275.13215704
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CN1C[C@@H](CC1)F
• Canonical SMILES: CCc1ccc2c(c1)c(CN1CC[C@H](C1)F)cc(=O)o2
• InChI: InChI=1S/C16H18FNO2/c1-2-11-3-4-15-14(7-11)12(8-16(19)20-15)9-18-6-5-13(17)10-18/h3-4,7-8,13H,2,5-6,9-10H2,1H3/t13-/m1/s1
• InChIKey: NXIZTFPXWNRYBJ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-{[(3R)-3-fluoropyrrolidin-1-yl]methyl}-2H-chromen-2-one
• IUPAC Traditional name: 6-ethyl-4-{[(3R)-3-fluoropyrrolidin-1-yl]methyl}chromen-2-one
• Synonyms: 6-ethyl-4-{[(3R)-3-fluoropyrrolidin-1-yl]methyl}-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5008087
• LogD (pH = 7.4): 2.5561416
• Log P: 2.6179113
• Molar Refractivity: 76.1411 cm^3
• Polarizability: 28.995277 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -2.68
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 3