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

• ChemBase ID: 849110
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)COc2ccccc2)[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)COc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-27-21-11-8-18(9-12-21)13-24-14-19-7-10-20(16-24)25(15-19)23(26)17-28-22-5-3-2-4-6-22/h2-6,8-9,11-12,19-20H,7,10,13-17H2,1H3/t19-,20+/m0/s1
• InChIKey: XMRRMBMWLNVVFI-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-phenoxyethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
• Synonyms: (1S*,5R*)-3-(4-methoxybenzyl)-6-(phenoxyacetyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.54067
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.40459666
• LogD (pH = 7.4): 2.1733687
• Log P: 2.917975
• Molar Refractivity: 109.1687 cm^3
• Polarizability: 42.808723 Å^3
• Polar Surface Area: 42.01 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: 3.17
• LOG S: -4.68
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6