(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (5R)-3-bromoadamantane-1-carboxylate

• ChemBase ID: 209848
• Molecular Formular: C21H32BrNO2
• Molecular Mass: 410.38828
• Monoisotopic Mass: 409.16164127
• SMILES: C12(C(=O)OC[C@H]3[C@@H]4N(CCC3)CCCC4)CC3(C[C@@H](C2)CC(C1)C3)Br
• Canonical SMILES: O=C(C12CC3C[C@H](C1)CC(C2)(C3)Br)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H32BrNO2/c22-21-11-15-8-16(12-21)10-20(9-15,14-21)19(24)25-13-17-4-3-7-23-6-2-1-5-18(17)23/h15-18H,1-14H2/t15-,16?,17+,18-,20?,21?/m1/s1
• InChIKey: FOMDFGUQTIWHEP-RDWCFKPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (5R)-3-bromoadamantane-1-carboxylate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (5R)-3-bromoadamantane-1-carboxylate

Database IDs

• PubChem SID: 164265758
• PubChem CID: 16402987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8696765
• LogD (pH = 7.4): 2.3080423
• Log P: 4.189647
• Molar Refractivity: 102.8565 cm^3
• Polarizability: 40.6938 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds