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

• ChemBase ID: 376014
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)C(=O)CCCOc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCCOc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c27-23(10-6-14-28-22-8-2-1-3-9-22)26-16-19-11-12-21(26)18-25(15-19)17-20-7-4-5-13-24-20/h1-5,7-9,13,19,21H,6,10-12,14-18H2/t19-,21+/m0/s1
• InChIKey: OBZZBCHMAUFRAE-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxy-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC Traditional name: 4-phenoxy-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• Synonyms: (1S*,5R*)-6-(4-phenoxybutanoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.80394024
• LogD (pH = 7.4): 2.2683508
• Log P: 2.4651196
• Molar Refractivity: 109.4808 cm^3
• Polarizability: 43.0793 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -2.94
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7