(5S)-8-(butoxymethyl)-3-methyl-3-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}-2,7-dioxaspiro[4.4]nonane-1,6-dione

• ChemBase ID: 187242
• Molecular Formular: C23H28N2O5S
• Molecular Mass: 444.54382
• Monoisotopic Mass: 444.17189301
• SMILES: [C@]12(C(=O)OC(c3nc(sc3)Nc3ccc(cc3)C)(C1)C)C(=O)OC(C2)COCCCC
• Canonical SMILES: CCCCOCC1OC(=O)[C@]2(C1)CC(OC2=O)(C)c1csc(n1)Nc1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O5S/c1-4-5-10-28-12-17-11-23(19(26)29-17)14-22(3,30-20(23)27)18-13-31-21(25-18)24-16-8-6-15(2)7-9-16/h6-9,13,17H,4-5,10-12,14H2,1-3H3,(H,24,25)/t17?,22?,23-/m0/s1
• InChIKey: QYVHMNFSAAPKOQ-KGBGCIRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-8-(butoxymethyl)-3-methyl-3-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}-2,7-dioxaspiro[4.4]nonane-1,6-dione
• IUPAC Traditional name: (5S)-8-(butoxymethyl)-3-methyl-3-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}-2,7-dioxaspiro[4.4]nonane-1,6-dione

Database IDs

• PubChem SID: 164243152
• PubChem CID: 16396774

CALCULATED PROPERTIES

• Acid pKa: 13.607183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.196048
• LogD (pH = 7.4): 5.196349
• Log P: 5.1963534
• Molar Refractivity: 115.4837 cm^3
• Polarizability: 45.35416 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers (5:1)
• Classification: Derivatives & analogs of Natural Compounds