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

• ChemBase ID: 319962
• Molecular Formular: C23H22F3N3O2
• Molecular Mass: 429.4348896
• Monoisotopic Mass: 429.16641162
• SMILES: c1(nc2c(cc1CNCc1c(C(F)(F)F)cccc1)cc1c(c2)OCO1)N1CCCC1
• Canonical SMILES: FC(c1ccccc1CNCc1cc2cc3OCOc3cc2nc1N1CCCC1)(F)F
• InChI: InChI=1S/C23H22F3N3O2/c24-23(25,26)18-6-2-1-5-15(18)12-27-13-17-9-16-10-20-21(31-14-30-20)11-19(16)28-22(17)29-7-3-4-8-29/h1-2,5-6,9-11,27H,3-4,7-8,12-14H2
• InChIKey: MJFXGSKZJYSHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2709367
• LogD (pH = 7.4): 4.000084
• Log P: 5.023103
• Molar Refractivity: 111.8636 cm^3
• Polarizability: 42.914368 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.32
• LOG S: -5.3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 5