[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy](2-methylphenyl)methanol hydrochloride

• ChemBase ID: 193134
• Molecular Formular: C18H28ClNO2
• Molecular Mass: 325.87342
• Monoisotopic Mass: 325.18085682
• SMILES: N12[C@@H]([C@H](COC(c3c(C)cccc3)O)CCC1)CCCC2.Cl
• Canonical SMILES: OC(c1ccccc1C)OC[C@@H]1CCCN2[C@@H]1CCCC2.Cl
• InChI: InChI=1S/C18H27NO2.ClH/c1-14-7-2-3-9-16(14)18(20)21-13-15-8-6-12-19-11-5-4-10-17(15)19;/h2-3,7,9,15,17-18,20H,4-6,8,10-13H2,1H3;1H/t15-,17+,18?;/m0./s1
• InChIKey: QDHBLELJPPHFDD-UJJAFLSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy](2-methylphenyl)methanol hydrochloride
• IUPAC Traditional name: [(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy](2-methylphenyl)methanol hydrochloride

Database IDs

• PubChem SID: 164249044
• PubChem CID: 52993769

CALCULATED PROPERTIES

• Acid pKa: 11.694608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1180382
• LogD (pH = 7.4): 1.5576407
• Log P: 3.437317
• Molar Refractivity: 85.6787 cm^3
• Polarizability: 33.728817 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds