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

• ChemBase ID: 565004
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)Cc2ncccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c1-27-21-9-6-17(7-10-21)13-24-14-18-5-8-20(16-24)25(15-18)22(26)12-19-4-2-3-11-23-19/h2-4,6-7,9-11,18,20H,5,8,12-16H2,1H3/t18-,20+/m0/s1
• InChIKey: PRIMZXRIVLJYNX-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20143947
• LogD (pH = 7.4): 1.5913292
• Log P: 2.403589
• Molar Refractivity: 105.3996 cm^3
• Polarizability: 41.231815 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