2-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 201539
• Molecular Formular: C24H36N2O3
• Molecular Mass: 400.55424
• Monoisotopic Mass: 400.27259302
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OCC)cccc1)CC(=O)N1CCCCC1
• Canonical SMILES: CCOc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)N1CCCCC1
• InChI: InChI=1S/C24H36N2O3/c1-2-29-21-12-5-4-10-19(21)23-20-11-6-7-13-24(20,28)14-17-26(23)18-22(27)25-15-8-3-9-16-25/h4-5,10,12,20,23,28H,2-3,6-9,11,13-18H2,1H3/t20-,23-,24-/m0/s1
• InChIKey: QIDPWIKJFMARTD-OYDLWJJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-(piperidin-1-yl)ethanone

Database IDs

• PubChem SID: 164257449
• PubChem CID: 7088246

CALCULATED PROPERTIES

• Acid pKa: 14.451176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55916625
• LogD (pH = 7.4): 2.2593994
• Log P: 2.7236302
• Molar Refractivity: 115.4266 cm^3
• Polarizability: 45.3167 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds