(1S,5R)-3-benzyl-6-(2-ethylpyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 824907
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1(C(=O)c2cc(ncc2)CC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-2-20-12-19(10-11-23-20)22(26)25-15-18-8-9-21(25)16-24(14-18)13-17-6-4-3-5-7-17/h3-7,10-12,18,21H,2,8-9,13-16H2,1H3/t18-,21+/m0/s1
• InChIKey: JRKXUUCXYOUIHS-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-(2-ethylpyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-(2-ethylpyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-(2-ethylisonicotinoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24521784
• LogD (pH = 7.4): 2.0193663
• Log P: 3.0271506
• Molar Refractivity: 104.4754 cm^3
• Polarizability: 40.273773 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.36
• LOG S: -3.76
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4