2-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 199459
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OCC)cccc1)CC(=O)NCc1occc1
• Canonical SMILES: CCOc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NCc1ccco1
• InChI: InChI=1S/C24H32N2O4/c1-2-29-21-11-4-3-9-19(21)23-20-10-5-6-12-24(20,28)13-14-26(23)17-22(27)25-16-18-8-7-15-30-18/h3-4,7-9,11,15,20,23,28H,2,5-6,10,12-14,16-17H2,1H3,(H,25,27)/t20-,23-,24-/m0/s1
• InChIKey: ZDNXZGYMXMNADE-OYDLWJJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164255369
• PubChem CID: 7086894

CALCULATED PROPERTIES

• Acid pKa: 13.349067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8387373
• LogD (pH = 7.4): 2.2613046
• Log P: 2.4343078
• Molar Refractivity: 115.3914 cm^3
• Polarizability: 45.137486 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds