(1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 3-chloroadamantane-1-carboxylate

• ChemBase ID: 199230
• Molecular Formular: C21H32ClNO2
• Molecular Mass: 365.93728
• Monoisotopic Mass: 365.21215695
• SMILES: [C@]12(C(=O)OC[C@@H]3[C@H]4N(CCC3)CCCC4)CC3(CC(C2)CC(C1)C3)Cl
• Canonical SMILES: O=C([C@]12CC3CC(C1)CC(C2)(C3)Cl)OC[C@H]1CCCN2[C@H]1CCCC2
• InChI: InChI=1S/C21H32ClNO2/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: IJUBJARZEOLNML-WMIGQQMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 3-chloroadamantane-1-carboxylate
• IUPAC Traditional name: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 3-chloroadamantane-1-carboxylate

Database IDs

• PubChem SID: 164255140
• PubChem CID: 16399363

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6841812
• LogD (pH = 7.4): 2.122547
• Log P: 4.004152
• Molar Refractivity: 99.873 cm^3
• Polarizability: 39.87705 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