2-({4'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-yl}amino)acetic acid

• ChemBase ID: 13408
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c1ccc2c(c1)CC1(N=C2NCC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CNC1=NC2(CCCC2)Cc2c1cccc2
• InChI: InChI=1S/C15H18N2O2/c18-13(19)10-16-14-12-6-2-1-5-11(12)9-15(17-14)7-3-4-8-15/h1-2,5-6H,3-4,7-10H2,(H,16,17)(H,18,19)
• InChIKey: IBRCECHRODCLCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-yl}amino)acetic acid
• IUPAC Traditional name: {4'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-ylamino}acetic acid
• Synonyms: Spiro[cyclopentane-1,3'-(3',4'-dihydro-isoquinolin)]-1'-yl-aminoacetic acid

Database IDs

• MDL Number: MFCD03017307
• PubChem SID: 160976715
• PubChem CID: 3152401

CALCULATED PROPERTIES

• Acid pKa: 2.974279
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5456578
• LogD (pH = 7.4): 0.53082913
• Log P: 0.54594517
• Molar Refractivity: 72.6839 cm^3
• Polarizability: 27.72988 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false