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

• ChemBase ID: 362381
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c1-27-21-9-6-17(7-10-21)12-22(26)25-14-18-5-8-20(25)16-24(13-18)15-19-4-2-3-11-23-19/h2-4,6-7,9-11,18,20H,5,8,12-16H2,1H3/t18-,20+/m0/s1
• InChIKey: WKQPAZRSOBGGSV-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.40827215
• LogD (pH = 7.4): 1.8909483
• Log P: 2.0992107
• Molar Refractivity: 105.2494 cm^3
• Polarizability: 41.23203 Å^3
• Polar Surface Area: 45.67 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: 2.04
• LOG S: -2.31
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5