(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,4-dimethylbenzoate hydrochloride

• ChemBase ID: 181370
• Molecular Formular: C19H28ClNO2
• Molecular Mass: 337.88412
• Monoisotopic Mass: 337.18085682
• SMILES: N12[C@@H]([C@H](COC(=O)c3c(cc(cc3)C)C)CCC1)CCCC2.Cl
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2.Cl
• InChI: InChI=1S/C19H27NO2.ClH/c1-14-8-9-17(15(2)12-14)19(21)22-13-16-6-5-11-20-10-4-3-7-18(16)20;/h8-9,12,16,18H,3-7,10-11,13H2,1-2H3;1H/t16-,18+;/m0./s1
• InChIKey: WOKTXYAHQSUYPK-KUGOCAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,4-dimethylbenzoate hydrochloride
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,4-dimethylbenzoate hydrochloride

Database IDs

• PubChem SID: 164237280
• PubChem CID: 52993174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1232505
• LogD (pH = 7.4): 2.5626323
• Log P: 4.4426622
• Molar Refractivity: 90.1482 cm^3
• Polarizability: 34.92689 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: Derivatives & analogs of Natural Compounds