(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-methylbenzoate hydrochloride

• ChemBase ID: 182424
• Molecular Formular: C18H26ClNO2
• Molecular Mass: 323.85754
• Monoisotopic Mass: 323.16520676
• SMILES: N12[C@@H]([C@H](COC(=O)c3c(C)cccc3)CCC1)CCCC2.Cl
• Canonical SMILES: O=C(c1ccccc1C)OC[C@@H]1CCCN2[C@@H]1CCCC2.Cl
• InChI: InChI=1S/C18H25NO2.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;/h2-3,7,9,15,17H,4-6,8,10-13H2,1H3;1H/t15-,17+;/m0./s1
• InChIKey: HTFCDZMUVCMOLY-KPVRICSOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-methylbenzoate hydrochloride
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-methylbenzoate hydrochloride

Database IDs

• PubChem SID: 164238334
• PubChem CID: 52993249

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6105022
• LogD (pH = 7.4): 2.0511029
• Log P: 3.929241
• Molar Refractivity: 85.107 cm^3
• Polarizability: 33.161106 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds