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

• ChemBase ID: 224450
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: C1(C2(N(C(=O)c3c1cccc3)CCOC)CCCCC2)C(=O)NC(CC)C
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)NC(CC)C
• InChI: InChI=1S/C22H32N2O3/c1-4-16(2)23-20(25)19-17-10-6-7-11-18(17)21(26)24(14-15-27-3)22(19)12-8-5-9-13-22/h6-7,10-11,16,19H,4-5,8-9,12-15H2,1-3H3,(H,23,25)
• InChIKey: IOVJXNZIFLYSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280360
• PubChem CID: 51052389

CALCULATED PROPERTIES

• Acid pKa: 15.5271635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0784783
• LogD (pH = 7.4): 3.0784812
• Log P: 3.0784812
• Molar Refractivity: 106.6829 cm^3
• Polarizability: 41.222607 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds