2'-benzyl-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid

• ChemBase ID: 59871
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)O)CCCC2)Cc1ccccc1
• Canonical SMILES: OC(=O)C1c2ccccc2C(=O)N(C21CCCC2)Cc1ccccc1
• InChI: InChI=1S/C21H21NO3/c23-19-17-11-5-4-10-16(17)18(20(24)25)21(12-6-7-13-21)22(19)14-15-8-2-1-3-9-15/h1-5,8-11,18H,6-7,12-14H2,(H,24,25)
• InChIKey: MOWXAAQSBVCOGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-benzyl-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid
• IUPAC Traditional name: 2'-benzyl-1'-oxo-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid
• Synonyms: 2'-Benzyl-1'-oxo-1',4'-dihydro-2'H-spiro[cyclo-pentane-1,3'-isoquinoline]-4'-carboxylic acid

Database IDs

• MDL Number: MFCD15730874
• PubChem SID: 162064634
• PubChem CID: 43912933

CALCULATED PROPERTIES

• Acid pKa: 4.187037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3617175
• LogD (pH = 7.4): 0.6504581
• Log P: 3.6927223
• Molar Refractivity: 95.2407 cm^3
• Polarizability: 36.531303 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false