(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-cyclohexylcarbamate

• ChemBase ID: 185195
• Molecular Formular: C17H30N2O2
• Molecular Mass: 294.4323
• Monoisotopic Mass: 294.23072821
• SMILES: N12[C@@H]([C@H](COC(=O)NC3CCCCC3)CCC1)CCCC2
• Canonical SMILES: O=C(NC1CCCCC1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H30N2O2/c20-17(18-15-8-2-1-3-9-15)21-13-14-7-6-12-19-11-5-4-10-16(14)19/h14-16H,1-13H2,(H,18,20)/t14-,16+/m0/s1
• InChIKey: RLZIFDRTQVPRSD-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241105
• PubChem CID: 16396208

CALCULATED PROPERTIES

• Acid pKa: 15.456605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27787712
• LogD (pH = 7.4): 1.1436659
• Log P: 3.0510461
• Molar Refractivity: 83.9829 cm^3
• Polarizability: 33.28011 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds