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

• ChemBase ID: 475686
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: N1(C(=O)c2c(C#N)cccc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C24H27N3O/c25-15-21-10-4-5-11-23(21)24(28)27-17-20-12-13-22(27)18-26(16-20)14-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11,20,22H,6,9,12-14,16-18H2/t20-,22+/m0/s1
• InChIKey: USPINQAWFZYZEY-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• IUPAC Traditional name: 2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• Synonyms: 2-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9064728
• LogD (pH = 7.4): 2.57705
• Log P: 4.002243
• Molar Refractivity: 112.4915 cm^3
• Polarizability: 43.01102 Å^3
• Polar Surface Area: 47.34 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: 2.86
• LOG S: -4.63
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 5