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

• ChemBase ID: 41738
• Molecular Formular: C17H23ClN2O3S
• Molecular Mass: 370.89412
• Monoisotopic Mass: 370.11179129
• SMILES: N1(C2(SCC1C(=O)O)CCN(CC2)Cc1ccccc1)C(=O)C.Cl
• Canonical SMILES: CC(=O)N1C(CSC21CCN(CC2)Cc1ccccc1)C(=O)O.Cl
• InChI: InChI=1S/C17H22N2O3S.ClH/c1-13(20)19-15(16(21)22)12-23-17(19)7-9-18(10-8-17)11-14-5-3-2-4-6-14;/h2-6,15H,7-12H2,1H3,(H,21,22);1H
• InChIKey: SFIIFKHWLIAPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06795478
• PubChem SID: 162046501
• PubChem CID: 2764084

CALCULATED PROPERTIES

• Acid pKa: 3.5030844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64366376
• LogD (pH = 7.4): -0.666541
• Log P: -0.64195657
• Molar Refractivity: 89.8052 cm^3
• Polarizability: 35.45133 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253 °C; 251-253°C

Safety Information

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

Product Information

• Purity: > 95%; >95%