N-(4-chloro-3-methylphenyl)-2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]acetamide

• ChemBase ID: 835834
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)CC(=O)Nc1cc(c(cc1)Cl)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2CC(=O)Nc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C16H21ClN2O2/c1-10-6-11(2-5-15(10)17)18-16(21)9-19-12-3-4-13(19)8-14(20)7-12/h2,5-6,12-14,20H,3-4,7-9H2,1H3,(H,18,21)/t12-,13+,14+
• InChIKey: GVFWJFBSQPLTEZ-WDNDVIMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.45725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16854137
• LogD (pH = 7.4): 1.7623717
• Log P: 2.063312
• Molar Refractivity: 84.8017 cm^3
• Polarizability: 32.42534 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.33
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3