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

• ChemBase ID: 224445
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCCC)CCCCC2)CCOC
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)NCCC
• InChI: InChI=1S/C21H30N2O3/c1-3-13-22-19(24)18-16-9-5-6-10-17(16)20(25)23(14-15-26-2)21(18)11-7-4-8-12-21/h5-6,9-10,18H,3-4,7-8,11-15H2,1-2H3,(H,22,24)
• InChIKey: WWACWSUFDYYYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280355
• PubChem CID: 51052386

CALCULATED PROPERTIES

• Acid pKa: 15.597793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6619034
• LogD (pH = 7.4): 2.6619062
• Log P: 2.6619062
• Molar Refractivity: 102.2641 cm^3
• Polarizability: 39.382454 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