(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(propan-2-yl)carbamate

• ChemBase ID: 184017
• Molecular Formular: C14H26N2O2
• Molecular Mass: 254.36844
• Monoisotopic Mass: 254.19942808
• SMILES: N12[C@@H]([C@H](COC(=O)NC(C)C)CCC1)CCCC2
• Canonical SMILES: CC(NC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C14H26N2O2/c1-11(2)15-14(17)18-10-12-6-5-9-16-8-4-3-7-13(12)16/h11-13H,3-10H2,1-2H3,(H,15,17)/t12-,13+/m0/s1
• InChIKey: QUWPUBWSXRWEDK-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(propan-2-yl)carbamate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-isopropylcarbamate

Database IDs

• PubChem SID: 164239927
• PubChem CID: 11872714

CALCULATED PROPERTIES

• Acid pKa: 15.726003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3037647
• LogD (pH = 7.4): 0.117778316
• Log P: 2.0251586
• Molar Refractivity: 72.1361 cm^3
• Polarizability: 28.48516 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