1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-phenylethan-1-one

• ChemBase ID: 202371
• Molecular Formular: C17H23NO2
• Molecular Mass: 273.37002
• Monoisotopic Mass: 273.17287898
• SMILES: N1(C(=O)Cc2ccccc2)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1ccccc1
• InChI: InChI=1S/C17H23NO2/c19-16(12-14-6-2-1-3-7-14)18-11-10-17(20)9-5-4-8-15(17)13-18/h1-3,6-7,15,20H,4-5,8-13H2/t15-,17-/m0/s1
• InChIKey: LCIXGDBFDHPTAS-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-phenylethanone

Database IDs

• PubChem SID: 164258281
• PubChem CID: 11875621

CALCULATED PROPERTIES

• Acid pKa: 14.470225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8327285
• LogD (pH = 7.4): 1.8327285
• Log P: 1.8327286
• Molar Refractivity: 79.0829 cm^3
• Polarizability: 30.95315 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds