(1S,5R)-3-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 395761
• Molecular Formular: C16H18ClFN2O2
• Molecular Mass: 324.7777232
• Monoisotopic Mass: 324.10408373
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3c(cc(cc3)F)Cl)C[C@@H]1CC2)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C16H18ClFN2O2/c1-19-13-5-3-11(16(19)22)8-20(9-13)15(21)6-10-2-4-12(18)7-14(10)17/h2,4,7,11,13H,3,5-6,8-9H2,1H3/t11-,13+/m0/s1
• InChIKey: LILKJZYTXQZLTQ-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(2-chloro-4-fluorophenyl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7558198
• LogD (pH = 7.4): 1.75582
• Log P: 1.75582
• Molar Refractivity: 81.5471 cm^3
• Polarizability: 31.327353 Å^3
• Polar Surface Area: 40.62 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: 1.36
• LOG S: -2.73
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2