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

• ChemBase ID: 760550
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: N1(C(=O)c2cc(C#N)ccc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C24H27N3O/c25-15-20-8-4-10-22(14-20)24(28)27-17-21-11-12-23(27)18-26(16-21)13-5-9-19-6-2-1-3-7-19/h1-4,6-8,10,14,21,23H,5,9,11-13,16-18H2/t21-,23+/m0/s1
• InChIKey: NMHUPALJHXSHQM-JTHBVZDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• IUPAC Traditional name: 3-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• Synonyms: 3-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8834918
• LogD (pH = 7.4): 2.5401995
• Log P: 4.002243
• Molar Refractivity: 112.4915 cm^3
• Polarizability: 43.00825 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.27
• LOG S: -4.98
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 5