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

• ChemBase ID: 607152
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1(C(=O)c2cnccc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1cccnc1
• InChI: InChI=1S/C22H27N3O/c26-22(20-9-4-12-23-14-20)25-16-19-10-11-21(25)17-24(15-19)13-5-8-18-6-2-1-3-7-18/h1-4,6-7,9,12,14,19,21H,5,8,10-11,13,15-17H2/t19-,21+/m0/s1
• InChIKey: JEMCHDHSEKSIJQ-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.87
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.48

JChem

• Molar Refractivity: 104.613 cm^3
• Polarizability: 40.277885 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1660054
• LogD (pH = 7.4): 1.5098336
• Log P: 2.9284744