1-[(1R,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 666499
• Molecular Formular: C17H23FN2O2
• Molecular Mass: 306.3751232
• Monoisotopic Mass: 306.17435621
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3c(ccc(c3)OC)F)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)F
• InChI: InChI=1S/C17H23FN2O2/c1-12(21)19-8-13-3-4-15(11-19)20(9-13)10-14-7-16(22-2)5-6-17(14)18/h5-7,13,15H,3-4,8-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: AATFJWXREQBYCU-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1R*,5R*)-3-acetyl-6-(2-fluoro-5-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.95
• LOG S: -3.1
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -0.26379412
• LogD (pH = 7.4): 1.2856934
• Log P: 1.5437733
• Molar Refractivity: 83.423 cm^3
• Polarizability: 32.204395 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0