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

• ChemBase ID: 59681
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: N1(C(=O)c2c(C(C31CCCCC3)C(=O)O)cccc2)C1CCCC1
• Canonical SMILES: OC(=O)C1c2ccccc2C(=O)N(C21CCCCC2)C1CCCC1
• InChI: InChI=1S/C20H25NO3/c22-18-16-11-5-4-10-15(16)17(19(23)24)20(12-6-1-7-13-20)21(18)14-8-2-3-9-14/h4-5,10-11,14,17H,1-3,6-9,12-13H2,(H,23,24)
• InChIKey: ANKIAATVFMALOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-cyclopentyl-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid
• IUPAC Traditional name: 2'-cyclopentyl-1'-oxo-4'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid
• Synonyms: 2'-Cyclopentyl-1'-oxo-1',4'-dihydro-2'H-spiro[cycl ohexane-1,3'-isoquinoline]-4'-carboxylic acid

Database IDs

• MDL Number: MFCD15730859
• PubChem SID: 162064444
• PubChem CID: 43912934

CALCULATED PROPERTIES

• Acid pKa: 4.27141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5157745
• LogD (pH = 7.4): 0.78361446
• Log P: 3.76752
• Molar Refractivity: 91.6423 cm^3
• Polarizability: 35.424366 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false