1-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}azepan-2-one

• ChemBase ID: 864875
• Molecular Formular: C18H23FN2O2
• Molecular Mass: 318.3858232
• Monoisotopic Mass: 318.17435621
• SMILES: N1(C(=O)CN2C(=O)CCCCC2)CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)CN1CCCCCC1=O
• InChI: InChI=1S/C18H23FN2O2/c19-16-7-4-3-6-15(16)14-9-11-21(12-14)18(23)13-20-10-5-1-2-8-17(20)22/h3-4,6-7,14H,1-2,5,8-13H2
• InChIKey: GRQNWGODTYQJGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}azepan-2-one
• IUPAC Traditional name: 1-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}azepan-2-one
• Synonyms: 1-{2-[3-(2-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.473003
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.698873
• LogD (pH = 7.4): 1.6988732
• Log P: 1.6988732
• Molar Refractivity: 86.3808 cm^3
• Polarizability: 33.063965 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.47
• LOG S: -3.63
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3