[2-(3-fluorophenyl)ethyl]({[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine

• ChemBase ID: 697800
• Molecular Formular: C23H24FN3O2
• Molecular Mass: 393.4539632
• Monoisotopic Mass: 393.18525524
• SMILES: c1(nc2c(cc1CNCCc1cc(F)ccc1)cc1c(c2)OCO1)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)CCNCc1cc2cc3OCOc3cc2nc1N1CCCC1
• InChI: InChI=1S/C23H24FN3O2/c24-19-5-3-4-16(10-19)6-7-25-14-18-11-17-12-21-22(29-15-28-21)13-20(17)26-23(18)27-8-1-2-9-27/h3-5,10-13,25H,1-2,6-9,14-15H2
• InChIKey: DQPKJEOTXCRLQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-fluorophenyl)ethyl]({[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• IUPAC Traditional name: [2-(3-fluorophenyl)ethyl]({[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• Synonyms: 2-(3-fluorophenyl)-N-{[6-(1-pyrrolidinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4271172
• LogD (pH = 7.4): 2.7433875
• Log P: 4.5766177
• Molar Refractivity: 110.8613 cm^3
• Polarizability: 43.386322 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.52
• LOG S: -5.03
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 6