N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(2-chlorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 226812
• Molecular Formular: C22H27ClN4O2
• Molecular Mass: 414.92838
• Monoisotopic Mass: 414.1822538
• SMILES: n1(nc(c2c(Cl)cccc2)ccc1=O)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1nc(ccc1=O)c1ccccc1Cl)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H27ClN4O2/c23-18-8-2-1-7-17(18)19-10-11-22(29)27(25-19)15-21(28)24-14-16-6-5-13-26-12-4-3-9-20(16)26/h1-2,7-8,10-11,16,20H,3-6,9,12-15H2,(H,24,28)/t16-,20+/m0/s1
• InChIKey: LZAXKMMHGCKKBE-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(2-chlorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetamide

Database IDs

• PubChem SID: 164282722
• PubChem CID: 71753963

CALCULATED PROPERTIES

• Acid pKa: 14.751633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8518095
• LogD (pH = 7.4): 0.46777454
• Log P: 2.521417
• Molar Refractivity: 115.1909 cm^3
• Polarizability: 43.910606 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds