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

• ChemBase ID: 184779
• Molecular Formular: C15H28N2O2
• Molecular Mass: 268.39502
• Monoisotopic Mass: 268.21507815
• SMILES: N12[C@@H]([C@H](COC(=O)NCCCC)CCC1)CCCC2
• Canonical SMILES: CCCCNC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H28N2O2/c1-2-3-9-16-15(18)19-12-13-7-6-11-17-10-5-4-8-14(13)17/h13-14H,2-12H2,1H3,(H,16,18)/t13-,14+/m0/s1
• InChIKey: KYZHQGJPBZEGKQ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240689
• PubChem CID: 6352918

CALCULATED PROPERTIES

• Acid pKa: 16.18152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.75324863
• LogD (pH = 7.4): 0.66829437
• Log P: 2.5756748
• Molar Refractivity: 76.8423 cm^3
• Polarizability: 30.32565 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds