1-benzoyl-2-hydroxy-7-thia-1-azaspiro[4.4]nonan-9-one

• ChemBase ID: 184128
• Molecular Formular: C14H15NO3S
• Molecular Mass: 277.3388
• Monoisotopic Mass: 277.07726435
• SMILES: N1(C2(C(=O)CSC2)CCC1O)C(=O)c1ccccc1
• Canonical SMILES: OC1CCC2(N1C(=O)c1ccccc1)CSCC2=O
• InChI: InChI=1S/C14H15NO3S/c16-11-8-19-9-14(11)7-6-12(17)15(14)13(18)10-4-2-1-3-5-10/h1-5,12,17H,6-9H2
• InChIKey: CSZSRTHSTXUTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-2-hydroxy-7-thia-1-azaspiro[4.4]nonan-9-one
• IUPAC Traditional name: 1-benzoyl-2-hydroxy-7-thia-1-azaspiro[4.4]nonan-9-one

Database IDs

• PubChem SID: 164240038
• PubChem CID: 5190488

CALCULATED PROPERTIES

• Acid pKa: 13.472408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3619976
• LogD (pH = 7.4): 1.3619972
• Log P: 1.3619976
• Molar Refractivity: 73.6712 cm^3
• Polarizability: 28.3753 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds