2-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-(2-ethylhexyl)acetamide

• ChemBase ID: 198951
• Molecular Formular: C27H44N2O4
• Molecular Mass: 460.64926
• Monoisotopic Mass: 460.3301079
• SMILES: N1([C@@H](c2c(ccc(c2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCC(CC)CCCC
• Canonical SMILES: CCCCC(CNC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1cc(OC)ccc1OC)CCCC2)O)CC
• InChI: InChI=1S/C27H44N2O4/c1-5-7-10-20(6-2)18-28-25(30)19-29-16-15-27(31)14-9-8-11-23(27)26(29)22-17-21(32-3)12-13-24(22)33-4/h12-13,17,20,23,26,31H,5-11,14-16,18-19H2,1-4H3,(H,28,30)/t20?,23-,26-,27-/m0/s1
• InChIKey: BACBBWRARCHFCT-XSUSYAGRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254861
• PubChem CID: 16399297

CALCULATED PROPERTIES

• Acid pKa: 14.422148
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.558852
• LogD (pH = 7.4): 3.9835691
• Log P: 4.1576867
• Molar Refractivity: 132.2507 cm^3
• Polarizability: 52.245193 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds