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

• ChemBase ID: 198735
• Molecular Formular: C25H32N2O4
• Molecular Mass: 424.53258
• Monoisotopic Mass: 424.23620751
• SMILES: N1([C@@H](c2cc(c(cc2)O)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCc1ccccc1
• Canonical SMILES: COc1cc(ccc1O)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C25H32N2O4/c1-31-22-15-19(10-11-21(22)28)24-20-9-5-6-12-25(20,30)13-14-27(24)17-23(29)26-16-18-7-3-2-4-8-18/h2-4,7-8,10-11,15,20,24,28,30H,5-6,9,12-14,16-17H2,1H3,(H,26,29)/t20-,24-,25-/m0/s1
• InChIKey: VRIZZBHMPMVZAN-OPXMRZJTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254645
• PubChem CID: 7086250

CALCULATED PROPERTIES

• Acid pKa: 9.9258795
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.90703034
• LogD (pH = 7.4): 2.4546945
• Log P: 2.713688
• Molar Refractivity: 120.2328 cm^3
• Polarizability: 47.03455 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds