(1S,5R)-6-[(2-ethoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 626830
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N1(Cc2c(OCC)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C22H29N3O/c1-2-26-22-9-4-3-7-19(22)15-25-14-18-10-11-21(25)17-24(13-18)16-20-8-5-6-12-23-20/h3-9,12,18,21H,2,10-11,13-17H2,1H3/t18-,21+/m0/s1
• InChIKey: GAJNUPBVXMDNFV-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(2-ethoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(2-ethoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2-ethoxybenzyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.12516959
• LogD (pH = 7.4): 1.8842356
• Log P: 3.1192577
• Molar Refractivity: 105.6175 cm^3
• Polarizability: 41.579124 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.52
• LOG S: -1.61
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6