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

• ChemBase ID: 316786
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)Cc2cnccc2)[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)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c1-27-21-8-5-17(6-9-21)13-24-14-19-4-7-20(16-24)25(15-19)22(26)11-18-3-2-10-23-12-18/h2-3,5-6,8-10,12,19-20H,4,7,11,13-16H2,1H3/t19-,20+/m0/s1
• InChIKey: NYRLCYXXSJUHNI-VQTJNVASSA-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-3-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-3-yl)ethanone
• Synonyms: (1S*,5R*)-3-(4-methoxybenzyl)-6-(3-pyridinylacetyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.65961045
• LogD (pH = 7.4): 1.1853851
• Log P: 2.0177388
• Molar Refractivity: 105.7716 cm^3
• Polarizability: 41.231117 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