(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 11-chloroundecanoate

• ChemBase ID: 190394
• Molecular Formular: C21H38ClNO2
• Molecular Mass: 371.98492
• Monoisotopic Mass: 371.25910714
• SMILES: N12[C@@H]([C@H](COC(=O)CCCCCCCCCCCl)CCC1)CCCC2
• Canonical SMILES: ClCCCCCCCCCCC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H38ClNO2/c22-15-9-6-4-2-1-3-5-7-14-21(24)25-18-19-12-11-17-23-16-10-8-13-20(19)23/h19-20H,1-18H2/t19-,20+/m0/s1
• InChIKey: YCUXMNNTUDLRJN-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 11-chloroundecanoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 11-chloroundecanoate

Database IDs

• PubChem SID: 164246304
• PubChem CID: 11874159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.216673
• LogD (pH = 7.4): 3.6550386
• Log P: 5.5366435
• Molar Refractivity: 105.8099 cm^3
• Polarizability: 42.054173 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds