(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-oxo-1-oxaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 191841
• Molecular Formular: C20H31NO4
• Molecular Mass: 349.46444
• Monoisotopic Mass: 349.22530848
• SMILES: C1(C2(OC(=O)C1)CCCCC2)C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H31NO4/c22-18-13-16(20(25-18)9-3-1-4-10-20)19(23)24-14-15-7-6-12-21-11-5-2-8-17(15)21/h15-17H,1-14H2/t15-,16?,17+/m0/s1
• InChIKey: XXCRHFHKCNIENE-RPCGPGEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-oxo-1-oxaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-oxo-1-oxaspiro[4.5]decane-4-carboxylate

Database IDs

• PubChem SID: 164247751
• PubChem CID: 16397741

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4837372
• LogD (pH = 7.4): 0.9546285
• Log P: 2.8362334
• Molar Refractivity: 94.0494 cm^3
• Polarizability: 37.720932 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds