1-azabicyclo[2.2.2]octan-3-ylbis(thiophen-2-yl)methanol

• ChemBase ID: 54809
• Molecular Formular: C16H19NOS2
• Molecular Mass: 305.45816
• Monoisotopic Mass: 305.09080623
• SMILES: C(C1CN2CCC1CC2)(c1sccc1)(c1sccc1)O
• Canonical SMILES: OC(C1CN2CCC1CC2)(c1cccs1)c1cccs1
• InChI: InChI=1S/C16H19NOS2/c18-16(14-3-1-9-19-14,15-4-2-10-20-15)13-11-17-7-5-12(13)6-8-17/h1-4,9-10,12-13,18H,5-8,11H2
• InChIKey: CTYCSOSPTSAGHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octan-3-ylbis(thiophen-2-yl)methanol
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octan-3-ylbis(thiophen-2-yl)methanol
• Synonyms: Quiditene; 1-Azabicyclo[2.2.2]oct-3-yl(di-2-thienyl)methanol

Database IDs

• CAS Number: 57734-76-6; 57734-75-5
• MDL Number: MFCD01684915
• PubChem SID: 162059572
• PubChem CID: 3044809

CALCULATED PROPERTIES

• Acid pKa: 12.45761
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24563566
• LogD (pH = 7.4): 2.0184393
• Log P: 2.943398
• Molar Refractivity: 84.0144 cm^3
• Polarizability: 32.64301 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Pharmacology Properties

• Mechanism of Action: Gastric secretion inhibitor

Product Information

• Application(s): Antiulcer

REFERENCES

• Khim.Farm.Zh. (29, No. 1, 25-28, 1995) Study of the metabolism of a new antiulcer preparation, quiditen ((3-quinuclidinyl) di(2-thienyl) carbinol). (Russ.).