2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-cyclohexylacetamide

• ChemBase ID: 208649
• Molecular Formular: C25H38N2O4
• Molecular Mass: 430.58022
• Monoisotopic Mass: 430.28315771
• SMILES: N1([C@@H](c2cc(c(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NC1CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NC1CCCCC1
• InChI: InChI=1S/C25H38N2O4/c1-30-21-12-11-18(16-22(21)31-2)24-20-10-6-7-13-25(20,29)14-15-27(24)17-23(28)26-19-8-4-3-5-9-19/h11-12,16,19-20,24,29H,3-10,13-15,17H2,1-2H3,(H,26,28)/t20-,24-,25-/m0/s1
• InChIKey: YTVLZQAMDFWOIX-OPXMRZJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-cyclohexylacetamide
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide

Database IDs

• PubChem SID: 164264559
• PubChem CID: 7093297

CALCULATED PROPERTIES

• Acid pKa: 14.389809
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1038407
• LogD (pH = 7.4): 2.6654718
• Log P: 2.9343793
• Molar Refractivity: 121.1167 cm^3
• Polarizability: 47.83669 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds