(2R,3R,6R)-3-(4-fluorophenyl)-5-(quinolin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 634471
• Molecular Formular: C24H24FN3
• Molecular Mass: 373.4658632
• Monoisotopic Mass: 373.195426
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)c1nc2c(cc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H24FN3/c25-19-8-5-16(6-9-19)20-15-28(23-18-11-13-27(14-12-18)24(20)23)22-10-7-17-3-1-2-4-21(17)26-22/h1-10,18,20,23-24H,11-15H2/t20-,23+,24+/m0/s1
• InChIKey: DXHUFIKIRJEVLE-TUACAJSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-fluorophenyl)-5-(quinolin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-fluorophenyl)-5-(quinolin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-quinolin-2-yloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.728725
• LogD (pH = 7.4): 3.4329393
• Log P: 4.913082
• Molar Refractivity: 109.9861 cm^3
• Polarizability: 43.18217 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.59
• LOG S: -3.98
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2