N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(2-chlorophenyl)furan-2-carboxamide

• ChemBase ID: 226734
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: c1(oc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H25ClN2O2/c22-17-8-2-1-7-16(17)19-10-11-20(26-19)21(25)23-14-15-6-5-13-24-12-4-3-9-18(15)24/h1-2,7-8,10-11,15,18H,3-6,9,12-14H2,(H,23,25)/t15-,18+/m0/s1
• InChIKey: KAWYFYHCNBEYIZ-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(2-chlorophenyl)furan-2-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(2-chlorophenyl)furan-2-carboxamide

Database IDs

• PubChem SID: 164282644
• PubChem CID: 71753888

CALCULATED PROPERTIES

• Acid pKa: 14.473532
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37816948
• LogD (pH = 7.4): 1.7773598
• Log P: 3.7181768
• Molar Refractivity: 104.225 cm^3
• Polarizability: 41.34626 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds