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

• ChemBase ID: 187109
• 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)COCCCC
• Canonical SMILES: CCCCOCC1OC(=O)[C@]2(C1)CC(OC2=O)(C)c1csc(n1)Nc1ccccc1
• InChI: InChI=1S/C22H26N2O5S/c1-3-4-10-27-12-16-11-22(18(25)28-16)14-21(2,29-19(22)26)17-13-30-20(24-17)23-15-8-6-5-7-9-15/h5-9,13,16H,3-4,10-12,14H2,1-2H3,(H,23,24)/t16?,21?,22-/m0/s1
• InChIKey: LKTAAXAVMICVEO-PZPSAWLHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243019
• PubChem CID: 16396737

CALCULATED PROPERTIES

• Acid pKa: 13.254074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.6826277
• LogD (pH = 7.4): 4.6829276
• Log P: 4.682932
• Molar Refractivity: 110.4425 cm^3
• Polarizability: 43.596905 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers (6:1)
• Classification: Derivatives & analogs of Natural Compounds