ethyl 13''-chlorodispiro[piperidine-4,2'-oxirane-3',2''-[4]azatricyclo[9.4.0.03,8]pentadecane]-1''(11''),3''(8''),4'',6'',12'',14''-hexaene-1-carboxylate

• ChemBase ID: 172385
• Molecular Formular: C22H23ClN2O3
• Molecular Mass: 398.88262
• Monoisotopic Mass: 398.13972029
• SMILES: c12c(C3(C4(CCN(CC4)C(=O)OCC)O3)c3c(CC2)cc(cc3)Cl)nccc1
• Canonical SMILES: CCOC(=O)N1CCC2(CC1)OC12c2ccc(cc2CCc2c1nccc2)Cl
• InChI: InChI=1S/C22H23ClN2O3/c1-2-27-20(26)25-12-9-21(10-13-25)22(28-21)18-8-7-17(23)14-16(18)6-5-15-4-3-11-24-19(15)22/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
• InChIKey: AHZBXSSTBLMSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 13''-chlorodispiro[piperidine-4,2'-oxirane-3',2''-[4]azatricyclo[9.4.0.0^3,^8]pentadecane]-1''(11''),3''(8''),4'',6'',12'',14''-hexaene-1-carboxylate
• IUPAC Traditional name: ethyl 13''-chlorodispiro[piperidine-4,2'-oxirane-3',2''-[4]azatricyclo[9.4.0.0^3,^8]pentadecane]-1''(11''),3''(8''),4'',6'',12'',14''-hexaene-1-carboxylate
• Synonyms: Loratadine Epoxide

Database IDs

• CAS Number: 1189694-51-6
• PubChem SID: 164228295
• PubChem CID: 46782076

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7305918
• LogD (pH = 7.4): 3.73563
• Log P: 3.7356946
• Molar Refractivity: 106.5697 cm^3
• Polarizability: 41.4032 Å^3
• Polar Surface Area: 54.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid