N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase ID: 228253
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1c(noc1CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ccncc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccncc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27N5O2/c26-18(22-14-16-4-3-13-25-12-2-1-5-17(16)25)6-7-19-23-20(24-27-19)15-8-10-21-11-9-15/h8-11,16-17H,1-7,12-14H2,(H,22,26)/t16-,17+/m0/s1
• InChIKey: ZLTJJMXOFVRLPO-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide

Database IDs

• PubChem SID: 164284163
• PubChem CID: 71755367

CALCULATED PROPERTIES

• Acid pKa: 15.384527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.747622
• LogD (pH = 7.4): -0.33199358
• Log P: 1.7259107
• Molar Refractivity: 113.9637 cm^3
• Polarizability: 40.04164 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds