(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 5-[(benzylsulfanyl)methyl]furan-2-carboxylate

• ChemBase ID: 199705
• Molecular Formular: C23H29NO3S
• Molecular Mass: 399.54626
• Monoisotopic Mass: 399.18681479
• SMILES: c1(oc(cc1)CSCc1ccccc1)C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1ccc(o1)CSCc1ccccc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H29NO3S/c25-23(26-15-19-9-6-14-24-13-5-4-10-21(19)24)22-12-11-20(27-22)17-28-16-18-7-2-1-3-8-18/h1-3,7-8,11-12,19,21H,4-6,9-10,13-17H2/t19-,21+/m0/s1
• InChIKey: HVPYTIIXNLQEJA-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 5-[(benzylsulfanyl)methyl]furan-2-carboxylate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 5-[(benzylsulfanyl)methyl]furan-2-carboxylate

Database IDs

• PubChem SID: 164255615
• PubChem CID: 11875261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4201919
• LogD (pH = 7.4): 2.873232
• Log P: 4.731884
• Molar Refractivity: 114.6455 cm^3
• Polarizability: 44.601967 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds