2-[(1S,5R)-6-[(2-chloro-6-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase ID: 693512
• Molecular Formular: C18H25ClFN3O
• Molecular Mass: 353.8620032
• Monoisotopic Mass: 353.16701834
• SMILES: N1(Cc2c(F)cccc2Cl)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CN(C(=O)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C18H25ClFN3O/c1-21(2)18(24)12-22-8-13-6-7-14(10-22)23(9-13)11-15-16(19)4-3-5-17(15)20/h3-5,13-14H,6-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: PODCWVXXEDEAHN-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-[(2-chloro-6-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-[(2-chloro-6-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(1S*,5R*)-6-(2-chloro-6-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.37548518
• LogD (pH = 7.4): 1.4036005
• Log P: 2.1969879
• Molar Refractivity: 95.1936 cm^3
• Polarizability: 36.775185 Å^3
• Polar Surface Area: 26.79 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: 1.64
• LOG S: -3.18
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4