3-[(3,3-difluoropyrrolidin-1-yl)methyl]-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase ID: 493580
• Molecular Formular: C17H18F2N2O
• Molecular Mass: 304.3344264
• Monoisotopic Mass: 304.13871965
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1CC(CC1)(F)F
• Canonical SMILES: O=c1[nH]c2cc3CCCc3cc2cc1CN1CCC(C1)(F)F
• InChI: InChI=1S/C17H18F2N2O/c18-17(19)4-5-21(10-17)9-14-7-13-6-11-2-1-3-12(11)8-15(13)20-16(14)22/h6-8H,1-5,9-10H2,(H,20,22)
• InChIKey: DSTYVQGOORAABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC Traditional name: 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-1H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• Synonyms: 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8254795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.941331
• LogD (pH = 7.4): 3.2226965
• Log P: 3.2277746
• Molar Refractivity: 83.1698 cm^3
• Polarizability: 30.222013 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.22
• LOG S: -3.31
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2