2-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile

• ChemBase ID: 350985
• Molecular Formular: C19H22N4S
• Molecular Mass: 338.46978
• Monoisotopic Mass: 338.15651772
• SMILES: N1(Cc2c(C#N)cccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H22N4S/c20-7-16-3-1-2-4-17(16)10-23-9-15-5-6-19(23)12-22(8-15)11-18-13-24-14-21-18/h1-4,13-15,19H,5-6,8-12H2/t15-,19+/m0/s1
• InChIKey: NISUNRFURXSHCO-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• Synonyms: 2-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23628327
• LogD (pH = 7.4): 2.0019684
• Log P: 2.6526823
• Molar Refractivity: 97.4926 cm^3
• Polarizability: 37.69056 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.23
• LOG S: -1.98
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 4