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

• ChemBase ID: 199581
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)CC(=O)NCc1occc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NCc1ccco1
• InChI: InChI=1S/C23H30N2O4/c1-28-18-9-7-17(8-10-18)22-20-6-2-3-11-23(20,27)12-13-25(22)16-21(26)24-15-19-5-4-14-29-19/h4-5,7-10,14,20,22,27H,2-3,6,11-13,15-16H2,1H3,(H,24,26)/t20-,22-,23-/m0/s1
• InChIKey: VHXFHGSCIYIYMT-PMVMPFDFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255491
• PubChem CID: 16399430

CALCULATED PROPERTIES

• Acid pKa: 13.195769
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30441976
• LogD (pH = 7.4): 1.8350614
• Log P: 2.0774999
• Molar Refractivity: 110.6428 cm^3
• Polarizability: 43.297607 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds