(5S)-4-(2-phenyl-1,3-thiazol-4-yl)-1-oxaspiro[4.4]nonan-2-one

• ChemBase ID: 184681
• Molecular Formular: C17H17NO2S
• Molecular Mass: 299.38738
• Monoisotopic Mass: 299.09799979
• SMILES: n1c(C2C3(OC(=O)C2)CCCC3)csc1c1ccccc1
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H17NO2S/c19-15-10-13(17(20-15)8-4-5-9-17)14-11-21-16(18-14)12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2
• InChIKey: UJDNMBREBWEOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-4-(2-phenyl-1,3-thiazol-4-yl)-1-oxaspiro[4.4]nonan-2-one
• IUPAC Traditional name: (5S)-4-(2-phenyl-1,3-thiazol-4-yl)-1-oxaspiro[4.4]nonan-2-one

Database IDs

• PubChem SID: 164240591
• PubChem CID: 604572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8180325
• LogD (pH = 7.4): 3.8181965
• Log P: 3.8181987
• Molar Refractivity: 91.0126 cm^3
• Polarizability: 32.413807 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds