8-cyclohexyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 51341
• Molecular Formular: C14H24N2O2S
• Molecular Mass: 284.41756
• Monoisotopic Mass: 284.15584902
• SMILES: C12(NC(C(=O)O)CS1)CCN(CC2)C1CCCCC1
• Canonical SMILES: OC(=O)C1CSC2(N1)CCN(CC2)C1CCCCC1
• InChI: InChI=1S/C14H24N2O2S/c17-13(18)12-10-19-14(15-12)6-8-16(9-7-14)11-4-2-1-3-5-11/h11-12,15H,1-10H2,(H,17,18)
• InChIKey: ZMVZAGANEFRPDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-cyclohexyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-cyclohexyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-Cyclohexyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid

Database IDs

• MDL Number: MFCD16140345
• PubChem SID: 162056104
• PubChem CID: 50853242

CALCULATED PROPERTIES

• Acid pKa: 3.1114097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0334119
• LogD (pH = 7.4): -0.20419116
• Log P: -0.19533417
• Molar Refractivity: 76.6409 cm^3
• Polarizability: 30.9665 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183 °C; 181-183°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%