3-hydroxy-1,6-dimethyl-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 227146
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: c1(n(c(cc(=O)c1O)C)C)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=c1cc(C)n(c(c1O)CN1CC2(CC1CC(C2)(C)C)C)C
• InChI: InChI=1S/C18H28N2O2/c1-12-6-15(21)16(22)14(19(12)5)9-20-11-18(4)8-13(20)7-17(2,3)10-18/h6,13,22H,7-11H2,1-5H3
• InChIKey: TVFLESFYAKPJHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1,6-dimethyl-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-hydroxy-1,6-dimethyl-2-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)pyridin-4-one

Database IDs

• PubChem SID: 164283056
• PubChem CID: 71695487

CALCULATED PROPERTIES

• Acid pKa: 11.760139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35320842
• LogD (pH = 7.4): 1.3454899
• Log P: 2.6871662
• Molar Refractivity: 92.3622 cm^3
• Polarizability: 34.566643 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds