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

• ChemBase ID: 199066
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)CC(=O)Nc1ccccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-29-20-12-10-18(11-13-20)23-21-9-5-6-14-24(21,28)15-16-26(23)17-22(27)25-19-7-3-2-4-8-19/h2-4,7-8,10-13,21,23,28H,5-6,9,14-17H2,1H3,(H,25,27)/t21-,23-,24-/m0/s1
• InChIKey: XPIMRLYLQKZKIJ-XWGVYQGASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254976
• PubChem CID: 7086475

CALCULATED PROPERTIES

• Acid pKa: 13.454258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3339877
• LogD (pH = 7.4): 2.9649496
• Log P: 3.3103485
• Molar Refractivity: 115.1977 cm^3
• Polarizability: 44.581818 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds