2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 210717
• Molecular Formular: C24H30ClNO2
• Molecular Mass: 399.9535
• Monoisotopic Mass: 399.19650689
• SMILES: N1(C(C2C(CC1)(O)CCCC2)c1c(OCC)cccc1)Cc1c(Cl)cccc1
• Canonical SMILES: CCOc1ccccc1C1N(CCC2(C1CCCC2)O)Cc1ccccc1Cl
• InChI: InChI=1S/C24H30ClNO2/c1-2-28-22-13-6-4-10-19(22)23-20-11-7-8-14-24(20,27)15-16-26(23)17-18-9-3-5-12-21(18)25/h3-6,9-10,12-13,20,23,27H,2,7-8,11,14-17H2,1H3
• InChIKey: CGAXGIVILAYNDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: 2-[(2-chlorophenyl)methyl]-1-(2-ethoxyphenyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164266627
• PubChem CID: 4836962

CALCULATED PROPERTIES

• Acid pKa: 14.451183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5867481
• LogD (pH = 7.4): 4.3540077
• Log P: 5.0833893
• Molar Refractivity: 115.0018 cm^3
• Polarizability: 45.24937 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds