N-(2-cyano-3-methylphenyl)-4-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}benzamide

• ChemBase ID: 625452
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1ccc(C(=O)Nc2c(C#N)c(ccc2)C)cc1
• Canonical SMILES: N#Cc1c(cccc1C)NC(=O)c1ccc(cc1)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C23H25N3O2/c1-15-3-2-4-22(21(15)13-24)25-23(28)17-7-5-16(6-8-17)14-26-18-9-10-19(26)12-20(27)11-18/h2-8,18-20,27H,9-12,14H2,1H3,(H,25,28)/t18-,19+,20+
• InChIKey: VBIOCCXAIWMUNG-PMOLBWCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyano-3-methylphenyl)-4-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}benzamide
• IUPAC Traditional name: N-(2-cyano-3-methylphenyl)-4-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}benzamide
• Synonyms: N-(2-cyano-3-methylphenyl)-4-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.796505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.020561133
• LogD (pH = 7.4): 1.61586
• Log P: 3.2194362
• Molar Refractivity: 111.5027 cm^3
• Polarizability: 41.950825 Å^3
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.8
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 4