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

• ChemBase ID: 225752
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: N1(C(=O)c2c(C(C31CCCCC3)C(=O)NCCC)cccc2)C1CCCC1
• Canonical SMILES: CCCNC(=O)C1c2ccccc2C(=O)N(C21CCCCC2)C1CCCC1
• InChI: InChI=1S/C23H32N2O2/c1-2-16-24-21(26)20-18-12-6-7-13-19(18)22(27)25(17-10-4-5-11-17)23(20)14-8-3-9-15-23/h6-7,12-13,17,20H,2-5,8-11,14-16H2,1H3,(H,24,26)
• InChIKey: MWJWKHJHXONNTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281662
• PubChem CID: 71753526

CALCULATED PROPERTIES

• Acid pKa: 15.686406
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.063563
• LogD (pH = 7.4): 4.0635834
• Log P: 4.063584
• Molar Refractivity: 107.6338 cm^3
• Polarizability: 41.64212 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds