5-(azepan-1-ylmethyl)-2-hydroxy-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-4H-pyran-4-one

• ChemBase ID: 226976
• Molecular Formular: C23H36N2O3
• Molecular Mass: 388.54354
• Monoisotopic Mass: 388.27259302
• SMILES: c1(c(=O)c(coc1O)CN1CCCCCC1)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: Oc1occ(c(=O)c1CN1CC2(CC1CC(C2)(C)C)C)CN1CCCCCC1
• InChI: InChI=1S/C23H36N2O3/c1-22(2)10-18-11-23(3,15-22)16-25(18)13-19-20(26)17(14-28-21(19)27)12-24-8-6-4-5-7-9-24/h14,18,27H,4-13,15-16H2,1-3H3
• InChIKey: PCYFMWKQBFRPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepan-1-ylmethyl)-2-hydroxy-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-4H-pyran-4-one
• IUPAC Traditional name: 5-(azepan-1-ylmethyl)-2-hydroxy-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)pyran-4-one

Database IDs

• PubChem SID: 164282886
• PubChem CID: 71754119

CALCULATED PROPERTIES

• Acid pKa: 7.4308624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5613436
• LogD (pH = 7.4): 1.7095011
• Log P: 2.8305533
• Molar Refractivity: 122.2492 cm^3
• Polarizability: 44.129868 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds