1-(8-fluoroquinoline-2-carbonyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 857555
• Molecular Formular: C16H18FN3O
• Molecular Mass: 287.3320232
• Monoisotopic Mass: 287.14339043
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C16H18FN3O/c1-19(2)12-8-9-20(10-12)16(21)14-7-6-11-4-3-5-13(17)15(11)18-14/h3-7,12H,8-10H2,1-2H3
• InChIKey: APDWTDCRKFGXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-fluoroquinoline-2-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-(8-fluoroquinoline-2-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• Synonyms: 1-[(8-fluoro-2-quinolinyl)carbonyl]-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1718878
• LogD (pH = 7.4): 0.49845478
• Log P: 1.9242915
• Molar Refractivity: 79.2812 cm^3
• Polarizability: 31.281384 Å^3
• Polar Surface Area: 36.44 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: 0.47
• LOG S: -1.7
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2