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

• ChemBase ID: 13409
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c1ccc2c(c1)CC1(N=C2NCC(=O)O)CCCCC1
• Canonical SMILES: OC(=O)CNC1=NC2(CCCCC2)Cc2c1cccc2
• InChI: InChI=1S/C16H20N2O2/c19-14(20)11-17-15-13-7-3-2-6-12(13)10-16(18-15)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-11H2,(H,17,18)(H,19,20)
• InChIKey: LFBZPGUVVGETIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03017310
• PubChem SID: 160976716
• PubChem CID: 729455

CALCULATED PROPERTIES

• Acid pKa: 3.0300415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9901511
• LogD (pH = 7.4): 0.97546744
• Log P: 0.9905387
• Molar Refractivity: 77.2849 cm^3
• Polarizability: 29.569065 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