1-(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 6-methyl hexanedioate

• ChemBase ID: 190181
• Molecular Formular: C17H29NO4
• Molecular Mass: 311.41646
• Monoisotopic Mass: 311.20965841
• SMILES: N12[C@@H]([C@H](COC(=O)CCCCC(=O)OC)CCC1)CCCC2
• Canonical SMILES: COC(=O)CCCCC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H29NO4/c1-21-16(19)9-2-3-10-17(20)22-13-14-7-6-12-18-11-5-4-8-15(14)18/h14-15H,2-13H2,1H3/t14-,15+/m0/s1
• InChIKey: YEJYJMJSSKKYGP-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 6-methyl hexanedioate
• IUPAC Traditional name: 1-(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 6-methyl hexanedioate

Database IDs

• PubChem SID: 164246091
• PubChem CID: 11874133

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0984313
• LogD (pH = 7.4): 0.3399344
• Log P: 2.2215393
• Molar Refractivity: 84.2597 cm^3
• Polarizability: 33.653572 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds