N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase ID: 226923
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: n1c(scc1CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H27N3OS/c25-20(13-18-15-26-21(23-18)16-7-2-1-3-8-16)22-14-17-9-6-12-24-11-5-4-10-19(17)24/h1-3,7-8,15,17,19H,4-6,9-14H2,(H,22,25)/t17-,19+/m0/s1
• InChIKey: ITGJBAIBOCJYQR-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

Database IDs

• PubChem SID: 164282833
• PubChem CID: 71754068

CALCULATED PROPERTIES

• Acid pKa: 15.68506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16286193
• LogD (pH = 7.4): 1.4825932
• Log P: 3.5362377
• Molar Refractivity: 116.005 cm^3
• Polarizability: 41.754925 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds