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

• ChemBase ID: 225803
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCCC)CCCCC2)CC(C)C
• Canonical SMILES: CCCNC(=O)C1c2ccccc2C(=O)N(C21CCCCC2)CC(C)C
• InChI: InChI=1S/C22H32N2O2/c1-4-14-23-20(25)19-17-10-6-7-11-18(17)21(26)24(15-16(2)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: GRCDZGPHYVVVEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281713
• PubChem CID: 71753574

CALCULATED PROPERTIES

• Acid pKa: 15.737523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9531715
• LogD (pH = 7.4): 3.9531848
• Log P: 3.9531848
• Molar Refractivity: 104.9648 cm^3
• Polarizability: 40.529716 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds