(1S,5R)-3-(7-fluoro-4-methylquinolin-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 448350
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: C1(=O)N([C@H]2CN(c3nc4c(c(c3)C)ccc(c4)F)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C20H24FN3O2/c1-13-9-19(22-18-10-15(21)4-6-17(13)18)23-11-14-3-5-16(12-23)24(20(14)25)7-8-26-2/h4,6,9-10,14,16H,3,5,7-8,11-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: IPMNDGLEVPLJCL-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(7-fluoro-4-methylquinolin-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(7-fluoro-4-methylquinolin-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(7-fluoro-4-methyl-2-quinolinyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.569322
• LogD (pH = 7.4): 3.181834
• Log P: 3.2002194
• Molar Refractivity: 98.5672 cm^3
• Polarizability: 38.348816 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.29
• LOG S: -2.91
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4