(1S)-2'-benzyl-1'-oxo-N-(propan-2-yl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase ID: 225801
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: N1(C2(C(C(=O)NC(C)C)c3c(C1=O)cccc3)CCCC2)Cc1ccccc1
• Canonical SMILES: CC(NC(=O)C1c2ccccc2C(=O)N(C21CCCC2)Cc1ccccc1)C
• InChI: InChI=1S/C24H28N2O2/c1-17(2)25-22(27)21-19-12-6-7-13-20(19)23(28)26(24(21)14-8-9-15-24)16-18-10-4-3-5-11-18/h3-7,10-13,17,21H,8-9,14-16H2,1-2H3,(H,25,27)
• InChIKey: NECQPVOXHFGGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2'-benzyl-1'-oxo-N-(propan-2-yl)-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC Traditional name: (1S)-2'-benzyl-N-isopropyl-1'-oxo-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

Database IDs

• PubChem SID: 164281711
• PubChem CID: 71753572

CALCULATED PROPERTIES

• Acid pKa: 15.505474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8828368
• LogD (pH = 7.4): 3.8828387
• Log P: 3.882839
• Molar Refractivity: 111.127 cm^3
• Polarizability: 42.76039 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