(1S,5R)-3-[(4-methoxyphenyl)methyl]-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 652399
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)Nc2ccccc2)[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)Nc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-27-21-11-8-17(9-12-21)13-24-14-18-7-10-20(16-24)25(15-18)22(26)23-19-5-3-2-4-6-19/h2-6,8-9,11-12,18,20H,7,10,13-16H2,1H3,(H,23,26)/t18-,20+/m0/s1
• InChIKey: RLRBIXUKBIHXPR-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-3-(4-methoxybenzyl)-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.391024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72592795
• LogD (pH = 7.4): 2.4989967
• Log P: 3.3087704
• Molar Refractivity: 108.3384 cm^3
• Polarizability: 41.416344 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.43
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4