2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-2-yl]-N-propylacetamide

• ChemBase ID: 201378
• Molecular Formular: C23H36N2O5
• Molecular Mass: 420.54234
• Monoisotopic Mass: 420.26242226
• SMILES: N1([C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCCC
• Canonical SMILES: CCCNC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1cc(OC)c(c(c1)OC)OC)CCCC2)O
• InChI: InChI=1S/C23H36N2O5/c1-5-11-24-20(26)15-25-12-10-23(27)9-7-6-8-17(23)21(25)16-13-18(28-2)22(30-4)19(14-16)29-3/h13-14,17,21,27H,5-12,15H2,1-4H3,(H,24,26)/t17-,21-,23-/m0/s1
• InChIKey: JOZUTRHSMRQYDN-HYVJGQCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-2-yl]-N-propylacetamide
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-octahydroisoquinolin-2-yl]-N-propylacetamide

Database IDs

• PubChem SID: 164257288
• PubChem CID: 11875414

CALCULATED PROPERTIES

• Acid pKa: 14.383149
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3234944
• LogD (pH = 7.4): 1.7040004
• Log P: 1.8567679
• Molar Refractivity: 115.8383 cm^3
• Polarizability: 45.571262 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds