(1S,5R)-3-(3-phenylpropyl)-6-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 773941
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1(C(=O)c2ncccc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1ccccn1
• InChI: InChI=1S/C22H27N3O/c26-22(21-10-4-5-13-23-21)25-16-19-11-12-20(25)17-24(15-19)14-6-9-18-7-2-1-3-8-18/h1-5,7-8,10,13,19-20H,6,9,11-12,14-17H2/t19-,20+/m0/s1
• InChIKey: ZKCAFKIBTGTCBZ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(3-phenylpropyl)-6-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(3-phenylpropyl)-6-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(3-phenylpropyl)-6-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24443829
• LogD (pH = 7.4): 1.9290633
• Log P: 3.3143249
• Molar Refractivity: 104.241 cm^3
• Polarizability: 40.282974 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -4.11
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5