(1S,6R)-9-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 404965
• Molecular Formular: C25H26FN3O2
• Molecular Mass: 419.4912432
• Monoisotopic Mass: 419.20090531
• SMILES: N1(Cc2c(nc3c(c2)cc2c(c3)OCO2)c2ccc(cc2)F)[C@@H]2CN(CC[C@H]1CC2)C
• Canonical SMILES: Fc1ccc(cc1)c1nc2cc3OCOc3cc2cc1CN1[C@H]2CCN(C[C@@H]1CC2)C
• InChI: InChI=1S/C25H26FN3O2/c1-28-9-8-20-6-7-21(14-28)29(20)13-18-10-17-11-23-24(31-15-30-23)12-22(17)27-25(18)16-2-4-19(26)5-3-16/h2-5,10-12,20-21H,6-9,13-15H2,1H3/t20-,21+/m1/s1
• InChIKey: JAOZFBRLZIRMPR-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: 6-(4-fluorophenyl)-7-{[(1S*,6R*)-3-methyl-3,9-diazabicyclo[4.2.1]non-9-yl]methyl}[1,3]dioxolo[4,5-g]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8025866
• LogD (pH = 7.4): 1.5564702
• Log P: 4.303719
• Molar Refractivity: 117.0664 cm^3
• Polarizability: 48.188072 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.9
• LOG S: -4.58
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3