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

• ChemBase ID: 12507
• Molecular Formular: C15H20N2O2S
• Molecular Mass: 292.3965
• Monoisotopic Mass: 292.12454889
• SMILES: C12(NC(C(=O)O)CS1)CCN(CC2)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CSC2(N1)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C15H20N2O2S/c18-14(19)13-11-20-15(16-13)6-8-17(9-7-15)10-12-4-2-1-3-5-12/h1-5,13,16H,6-11H2,(H,18,19)
• InChIKey: MTKKMDPMKIEJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-Benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid; 8-Benzyl-1-thia-4,8-diazaspiro[4,5]decane-3-carboxylic acid

Database IDs

• CAS Number: 55944-38-2
• MDL Number: MFCD00766819
• PubChem SID: 160975814
• PubChem CID: 2763859

CALCULATED PROPERTIES

• Acid pKa: 3.0444574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0839695
• LogD (pH = 7.4): -0.26512814
• Log P: -0.2865415
• Molar Refractivity: 80.2393 cm^3
• Polarizability: 32.073673 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 141 °C; 138-141°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%