(1S,5R)-3-(3-phenylpropyl)-6-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 386254
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1(C(=O)c2ccncc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1ccncc1
• InChI: InChI=1S/C22H27N3O/c26-22(20-10-12-23-13-11-20)25-16-19-8-9-21(25)17-24(15-19)14-4-7-18-5-2-1-3-6-18/h1-3,5-6,10-13,19,21H,4,7-9,14-17H2/t19-,21+/m0/s1
• InChIKey: ORLXPUMTFSNWMH-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(3-phenylpropyl)-6-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(3-phenylpropyl)-6-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-isonicotinoyl-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.17938231
• LogD (pH = 7.4): 1.487319
• Log P: 2.9284744
• Molar Refractivity: 104.613 cm^3
• Polarizability: 40.27725 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.39
• LOG S: -3.79
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0