2-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 842409
• Molecular Formular: C21H24ClN3O
• Molecular Mass: 369.88776
• Monoisotopic Mass: 369.16079008
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H24ClN3O/c22-19-6-3-16(4-7-19)10-21(26)25-14-18-5-8-20(25)15-24(13-18)12-17-2-1-9-23-11-17/h1-4,6-7,9,11,18,20H,5,8,10,12-15H2/t18-,20+/m0/s1
• InChIKey: HPBAOMNVWVOKIO-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-[(4-chlorophenyl)acetyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.37552947
• LogD (pH = 7.4): 2.1312633
• Log P: 2.7794547
• Molar Refractivity: 104.1132 cm^3
• Polarizability: 40.57137 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