N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-2-methylquinoline-4-carboxamide

• ChemBase ID: 620086
• Molecular Formular: C18H20ClN3O
• Molecular Mass: 329.8239
• Monoisotopic Mass: 329.12948996
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)Cl)NC1CN2CCC1CC2
• Canonical SMILES: O=C(c1cc(C)nc2c1cc(Cl)cc2)NC1CN2CCC1CC2
• InChI: InChI=1S/C18H20ClN3O/c1-11-8-15(14-9-13(19)2-3-16(14)20-11)18(23)21-17-10-22-6-4-12(17)5-7-22/h2-3,8-9,12,17H,4-7,10H2,1H3,(H,21,23)
• InChIKey: HMNLMNSFIYRVAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-2-methylquinoline-4-carboxamide
• IUPAC Traditional name: N-{1-azabicyclo[2.2.2]octan-3-yl}-6-chloro-2-methylquinoline-4-carboxamide
• Synonyms: N-1-azabicyclo[2.2.2]oct-3-yl-6-chloro-2-methylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12413855
• LogD (pH = 7.4): 1.6370656
• Log P: 2.3162806
• Molar Refractivity: 91.321 cm^3
• Polarizability: 36.36276 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.11
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2