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

• ChemBase ID: 186425
• Molecular Formular: C22H26N2O5S
• Molecular Mass: 430.51724
• Monoisotopic Mass: 430.15624294
• SMILES: [C@]12(C(=O)OC(c3nc(sc3)Nc3ccccc3)(C1)C)C(=O)OC(C2)COCC(C)C
• Canonical SMILES: CC(COCC1OC(=O)[C@]2(C1)CC(OC2=O)(C)c1csc(n1)Nc1ccccc1)C
• InChI: InChI=1S/C22H26N2O5S/c1-14(2)10-27-11-16-9-22(18(25)28-16)13-21(3,29-19(22)26)17-12-30-20(24-17)23-15-7-5-4-6-8-15/h4-8,12,14,16H,9-11,13H2,1-3H3,(H,23,24)/t16?,21?,22-/m0/s1
• InChIKey: SBIIPIYVHGZREK-PZPSAWLHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242335
• PubChem CID: 16396579

CALCULATED PROPERTIES

• Acid pKa: 13.254074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.6030316
• LogD (pH = 7.4): 4.6033316
• Log P: 4.6033363
• Molar Refractivity: 110.3131 cm^3
• Polarizability: 43.596905 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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