1-[(1S,5R)-6-(4-fluoro-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 458161
• Molecular Formular: C17H21FN2O2
• Molecular Mass: 304.3592432
• Monoisotopic Mass: 304.15870614
• SMILES: N1(C(=O)c2cc(c(cc2)F)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C17H21FN2O2/c1-11-7-14(4-6-16(11)18)17(22)20-9-13-3-5-15(20)10-19(8-13)12(2)21/h4,6-7,13,15H,3,5,8-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: WJYWEHWRNSIDBW-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-6-(4-fluoro-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-6-(4-fluoro-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1S*,5R*)-3-acetyl-6-(4-fluoro-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5714612
• LogD (pH = 7.4): 1.5714617
• Log P: 1.5714617
• Molar Refractivity: 82.3301 cm^3
• Polarizability: 30.947514 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.22
• LOG S: -2.46
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1