1,3-diethyl 2-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]propanedioate

• ChemBase ID: 188520
• Molecular Formular: C17H29NO4
• Molecular Mass: 311.41646
• Monoisotopic Mass: 311.20965841
• SMILES: C(C[C@H]1[C@@H]2N(CCC1)CCCC2)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H29NO4/c1-3-21-16(19)14(17(20)22-4-2)12-13-8-7-11-18-10-6-5-9-15(13)18/h13-15H,3-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: NUTCFCRMWDHHTB-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]propanedioate

Database IDs

• PubChem SID: 164244430
• PubChem CID: 40573835

CALCULATED PROPERTIES

• Acid pKa: 14.470756
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.59608936
• LogD (pH = 7.4): 0.9779951
• Log P: 2.6246202
• Molar Refractivity: 84.6084 cm^3
• Polarizability: 33.653572 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Solv.with 0,25 C2H5OH
• Classification: Derivatives & analogs of Natural Compounds