(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-(adamantan-1-yl)acetate

• ChemBase ID: 186495
• Molecular Formular: C22H35NO2
• Molecular Mass: 345.5188
• Monoisotopic Mass: 345.26677937
• SMILES: C12(CC(=O)OC[C@H]3[C@@H]4N(CCC3)CCCC4)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H35NO2/c24-21(14-22-11-16-8-17(12-22)10-18(9-16)13-22)25-15-19-4-3-7-23-6-2-1-5-20(19)23/h16-20H,1-15H2/t16?,17?,18?,19-,20+,22?/m0/s1
• InChIKey: KOIVYNLRZMNEAK-GKHXVQBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-(adamantan-1-yl)acetate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-(adamantan-1-yl)acetate

Database IDs

• PubChem SID: 164242405
• PubChem CID: 11873336

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.57743084
• LogD (pH = 7.4): 2.0157967
• Log P: 3.8974013
• Molar Refractivity: 99.6891 cm^3
• Polarizability: 39.89731 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds