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

• ChemBase ID: 201486
• Molecular Formular: C22H34N2O4
• Molecular Mass: 390.51636
• Monoisotopic Mass: 390.25185758
• SMILES: N1([C@@H](c2c(ccc(c2)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)ccc1OC)CCCC2)O
• InChI: InChI=1S/C22H34N2O4/c1-4-12-23-20(25)15-24-13-11-22(26)10-6-5-7-18(22)21(24)17-14-16(27-2)8-9-19(17)28-3/h8-9,14,18,21,26H,4-7,10-13,15H2,1-3H3,(H,23,25)/t18-,21-,22-/m0/s1
• InChIKey: HVCNFRMMBHVNIZ-NYVOZVTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257396
• PubChem CID: 11875427

CALCULATED PROPERTIES

• Acid pKa: 14.409951
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38043323
• LogD (pH = 7.4): 1.8279227
• Log P: 2.014439
• Molar Refractivity: 109.3751 cm^3
• Polarizability: 43.04011 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds