3-{8-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}propanoic acid

• ChemBase ID: 621998
• Molecular Formular: C15H19N3O5S2
• Molecular Mass: 385.45846
• Monoisotopic Mass: 385.07661272
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC2(OC(=O)N(C2)CCC(=O)O)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCC(=O)O
• InChI: InChI=1S/C15H19N3O5S2/c1-24-13-16-10(8-25-13)12(21)17-6-3-15(4-7-17)9-18(14(22)23-15)5-2-11(19)20/h8H,2-7,9H2,1H3,(H,19,20)
• InChIKey: NAZZOCHZNHBAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}propanoic acid
• IUPAC Traditional name: 3-{8-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}propanoic acid
• Synonyms: 3-(8-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.215644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.335312
• LogD (pH = 7.4): -2.0541718
• Log P: 0.9685799
• Molar Refractivity: 92.0489 cm^3
• Polarizability: 35.487885 Å^3
• Polar Surface Area: 100.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.05
• LOG S: -3.36
• Polar Surface Area: 100.04 Å^2
• Rotatable Bonds: 5