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

• ChemBase ID: 199905
• Molecular Formular: C20H30N2O5
• Molecular Mass: 378.4626
• Monoisotopic Mass: 378.21547207
• SMILES: N1([C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)N
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)N
• InChI: InChI=1S/C20H30N2O5/c1-25-15-10-13(11-16(26-2)19(15)27-3)18-14-6-4-5-7-20(14,24)8-9-22(18)12-17(21)23/h10-11,14,18,24H,4-9,12H2,1-3H3,(H2,21,23)/t14-,18-,20-/m0/s1
• InChIKey: RDLLIPDLYRFVAG-DCPHZVHLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255815
• PubChem CID: 7087057

CALCULATED PROPERTIES

• Acid pKa: 14.42407
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5268849
• LogD (pH = 7.4): 0.6642307
• Log P: 0.75376153
• Molar Refractivity: 101.669 cm^3
• Polarizability: 40.06011 Å^3
• Polar Surface Area: 94.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds