2-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide hydrochloride

• ChemBase ID: 199828
• Molecular Formular: C24H33ClN2O5
• Molecular Mass: 464.98222
• Monoisotopic Mass: 464.20779985
• SMILES: N1([C@@H](c2c(cc(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCc1occc1.Cl
• Canonical SMILES: COc1cc(OC)ccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NCc1ccco1.Cl
• InChI: InChI=1S/C24H32N2O5.ClH/c1-29-17-8-9-19(21(14-17)30-2)23-20-7-3-4-10-24(20,28)11-12-26(23)16-22(27)25-15-18-6-5-13-31-18;/h5-6,8-9,13-14,20,23,28H,3-4,7,10-12,15-16H2,1-2H3,(H,25,27);1H/t20-,23-,24-;/m0./s1
• InChIKey: VXBAMOQVJUTRLD-XTJSEDJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255738
• PubChem CID: 52993872

CALCULATED PROPERTIES

• Acid pKa: 13.094784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5733622
• LogD (pH = 7.4): 1.816453
• Log P: 1.9198287
• Molar Refractivity: 117.106 cm^3
• Polarizability: 45.826054 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds