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

• ChemBase ID: 199117
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1([C@@H](c2cc3c(OCO3)cc2)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1ccc3c(c1)OCO3)CCCC2)O
• InChI: InChI=1S/C18H24N2O4/c19-16(21)10-20-8-7-18(22)6-2-1-3-13(18)17(20)12-4-5-14-15(9-12)24-11-23-14/h4-5,9,13,17,22H,1-3,6-8,10-11H2,(H2,19,21)/t13-,17-,18-/m0/s1
• InChIKey: KASQXRZPOXJHEQ-KKXDTOCCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255027
• PubChem CID: 7086626

CALCULATED PROPERTIES

• Acid pKa: 14.429108
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6823715
• LogD (pH = 7.4): 0.69751674
• Log P: 0.8500088
• Molar Refractivity: 88.0463 cm^3
• Polarizability: 34.963497 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds