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

• ChemBase ID: 184357
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• 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/C17H24N2O2/c20-17(18-15-8-2-1-3-9-15)21-13-14-7-6-12-19-11-5-4-10-16(14)19/h1-3,8-9,14,16H,4-7,10-13H2,(H,18,20)/t14-,16+/m0/s1
• InChIKey: OVSLXLJKOJXULE-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240267
• PubChem CID: 11871215

CALCULATED PROPERTIES

• Acid pKa: 13.044529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.048298646
• LogD (pH = 7.4): 1.3942745
• Log P: 3.269344
• Molar Refractivity: 84.5271 cm^3
• Polarizability: 32.540802 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