2'-butyl-N-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase ID: 225225
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCCOC)CCCCC2)CCCC
• Canonical SMILES: CCCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)NCCOC
• InChI: InChI=1S/C22H32N2O3/c1-3-4-15-24-21(26)18-11-7-6-10-17(18)19(20(25)23-14-16-27-2)22(24)12-8-5-9-13-22/h6-7,10-11,19H,3-5,8-9,12-16H2,1-2H3,(H,23,25)
• InChIKey: UKTNLSIWEUZPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-butyl-N-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC Traditional name: 2'-butyl-N-(2-methoxyethyl)-1'-oxo-4'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

Database IDs

• PubChem SID: 164281135
• PubChem CID: 56723769

CALCULATED PROPERTIES

• Acid pKa: 15.548886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.106468
• LogD (pH = 7.4): 3.1064749
• Log P: 3.1064749
• Molar Refractivity: 106.8651 cm^3
• Polarizability: 41.222626 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds