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

• ChemBase ID: 198479
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1([C@@H](c2cc(c(cc2)O)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)N
• Canonical SMILES: COc1cc(ccc1O)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)N
• InChI: InChI=1S/C18H26N2O4/c1-24-15-10-12(5-6-14(15)21)17-13-4-2-3-7-18(13,23)8-9-20(17)11-16(19)22/h5-6,10,13,17,21,23H,2-4,7-9,11H2,1H3,(H2,19,22)/t13-,17-,18-/m0/s1
• InChIKey: WZMLIZQVNWKMNA-KKXDTOCCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254389
• PubChem CID: 7084273

CALCULATED PROPERTIES

• Acid pKa: 9.925391
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8217742
• LogD (pH = 7.4): 0.5940154
• Log P: 0.76553875
• Molar Refractivity: 90.7235 cm^3
• Polarizability: 35.61746 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds