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

• ChemBase ID: 187330
• Molecular Formular: C16H23BrN2O5S
• Molecular Mass: 435.33322
• Monoisotopic Mass: 434.05110485
• SMILES: [C@]12(C(=O)OC(c3nc(sc3)N)(C1)C)C(=O)OC(C2)COCCCC.Br
• Canonical SMILES: CC1(C[C@@]2(C(=O)O1)CC(OC2=O)COCCCC)c1csc(n1)N.Br
• InChI: InChI=1S/C16H22N2O5S.BrH/c1-3-4-5-21-7-10-6-16(12(19)22-10)9-15(2,23-13(16)20)11-8-24-14(17)18-11;/h8,10H,3-7,9H2,1-2H3,(H2,17,18);1H/t10?,15?,16-;/m0./s1
• InChIKey: IFNPPOVVHMCUKZ-JWNKFOSGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243240
• PubChem CID: 52993513

CALCULATED PROPERTIES

• Acid pKa: 16.594366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4014854
• LogD (pH = 7.4): 2.4139192
• Log P: 2.4140801
• Molar Refractivity: 86.6567 cm^3
• Polarizability: 34.08837 Å^3
• Polar Surface Area: 100.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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