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

• ChemBase ID: 531098
• Molecular Formular: C19H28FN3O2
• Molecular Mass: 349.4429232
• Monoisotopic Mass: 349.21655537
• SMILES: N1(Cc2c(ccc(c2)F)OC)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C)F
• InChI: InChI=1S/C19H28FN3O2/c1-21(2)19(24)13-22-9-14-4-6-17(12-22)23(10-14)11-15-8-16(20)5-7-18(15)25-3/h5,7-8,14,17H,4,6,9-13H2,1-3H3/t14-,17+/m0/s1
• InChIKey: UPFSGZHGPOPIRH-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2779593
• LogD (pH = 7.4): 0.51210064
• Log P: 1.4352719
• Molar Refractivity: 96.852 cm^3
• Polarizability: 37.407314 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.48
• LOG S: -3.01
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5