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

• ChemBase ID: 225511
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C(=O)c2c(C(C31CCCCC3)C(=O)NCCOC)cccc2)C(CC)C
• Canonical SMILES: COCCNC(=O)C1c2ccccc2C(=O)N(C21CCCCC2)C(CC)C
• InChI: InChI=1S/C22H32N2O3/c1-4-16(2)24-21(26)18-11-7-6-10-17(18)19(20(25)23-14-15-27-3)22(24)12-8-5-9-13-22/h6-7,10-11,16,19H,4-5,8-9,12-15H2,1-3H3,(H,23,25)
• InChIKey: XQRVCWXKYCZBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281421
• PubChem CID: 56763702

CALCULATED PROPERTIES

• Polarizability: 41.222595 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.548668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0784707
• LogD (pH = 7.4): 3.0784812
• Log P: 3.0784812
• Molar Refractivity: 106.6829 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds