2-(2-chlorophenyl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 680618
• Molecular Formular: C21H24ClN3O
• Molecular Mass: 369.88776
• Monoisotopic Mass: 369.16079008
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H24ClN3O/c22-20-7-2-1-5-17(20)11-21(26)25-13-16-8-9-19(15-25)24(12-16)14-18-6-3-4-10-23-18/h1-7,10,16,19H,8-9,11-15H2/t16-,19-/m1/s1
• InChIKey: PXDYSIFZUNSYPS-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-chlorophenyl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1R*,5R*)-3-[(2-chlorophenyl)acetyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2253568
• LogD (pH = 7.4): 2.6736457
• Log P: 2.8609266
• Molar Refractivity: 103.591 cm^3
• Polarizability: 40.57599 Å^3
• Polar Surface Area: 36.44 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: 2.72
• LOG S: -2.92
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4