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

• ChemBase ID: 198488
• Molecular Formular: C23H36N2O4
• Molecular Mass: 404.54294
• Monoisotopic Mass: 404.26750764
• SMILES: N1([C@@H](c2cc(c(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1ccc(c(c1)OC)OC)CCCC2)O
• InChI: InChI=1S/C23H36N2O4/c1-4-5-13-24-21(26)16-25-14-12-23(27)11-7-6-8-18(23)22(25)17-9-10-19(28-2)20(15-17)29-3/h9-10,15,18,22,27H,4-8,11-14,16H2,1-3H3,(H,24,26)/t18-,22-,23-/m0/s1
• InChIKey: ZGZBWUSZKAEWNH-TZYHBYERSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254398
• PubChem CID: 11875029

CALCULATED PROPERTIES

• Acid pKa: 14.403688
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6645656
• LogD (pH = 7.4): 2.2069683
• Log P: 2.459008
• Molar Refractivity: 113.9761 cm^3
• Polarizability: 44.882435 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds