2-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-butylacetamide

• ChemBase ID: 199620
• Molecular Formular: C22H32N2O4
• Molecular Mass: 388.50048
• Monoisotopic Mass: 388.23620751
• SMILES: N1([C@@H](c2cc3c(OCO3)cc2)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1ccc3c(c1)OCO3)CCCC2)O
• InChI: InChI=1S/C22H32N2O4/c1-2-3-11-23-20(25)14-24-12-10-22(26)9-5-4-6-17(22)21(24)16-7-8-18-19(13-16)28-15-27-18/h7-8,13,17,21,26H,2-6,9-12,14-15H2,1H3,(H,23,25)/t17-,21-,22-/m0/s1
• InChIKey: SQJFPBQPHGBKIT-HSQYWUDLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255530
• PubChem CID: 11875250

CALCULATED PROPERTIES

• Acid pKa: 14.401288
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6452094
• LogD (pH = 7.4): 2.1641963
• Log P: 2.397584
• Molar Refractivity: 106.8166 cm^3
• Polarizability: 42.313927 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds