N-(2-methylphenyl)-3-oxo-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanamide

• ChemBase ID: 372301
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1(C(=O)CC(=O)Nc2c(C)cccc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C20H28N2O2/c1-14-7-5-6-8-16(14)21-17(23)9-18(24)22-13-20(4)11-15(22)10-19(2,3)12-20/h5-8,15H,9-13H2,1-4H3,(H,21,23)/t15-,20-/m1/s1
• InChIKey: XAZVRFYKBGJQQF-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-3-oxo-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanamide
• IUPAC Traditional name: N-(2-methylphenyl)-3-oxo-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanamide
• Synonyms: N-(2-methylphenyl)-3-oxo-3-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.129103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4682243
• LogD (pH = 7.4): 3.4682236
• Log P: 3.4682245
• Molar Refractivity: 96.4969 cm^3
• Polarizability: 36.98018 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.27
• LOG S: -4.39
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3