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

• ChemBase ID: 186883
• 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)COCC(C)C
• Canonical SMILES: CC(COCC1OC(=O)[C@]2(C1)CC(OC2=O)(C)c1csc(n1)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C23H28N2O5S/c1-14(2)10-28-11-17-9-23(19(26)29-17)13-22(4,30-20(23)27)18-12-31-21(25-18)24-16-7-5-15(3)6-8-16/h5-8,12,14,17H,9-11,13H2,1-4H3,(H,24,25)/t17?,22?,23-/m0/s1
• InChIKey: XRULNHKVZLXAKX-KGBGCIRMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242793
• PubChem CID: 16396683

CALCULATED PROPERTIES

• Acid pKa: 13.607183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.116452
• LogD (pH = 7.4): 5.1167536
• Log P: 5.1167574
• Molar Refractivity: 115.3543 cm^3
• Polarizability: 45.35416 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds