1-methyl-2-oxo-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 780825
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nccs1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1nccs1)C
• InChI: InChI=1S/C14H19N3O3S/c1-16-12(18)8-10(13(19)20)14(16)2-5-17(6-3-14)9-11-15-4-7-21-11/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,19,20)
• InChIKey: MGRPTLQJEOZAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-oxo-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 1-methyl-2-oxo-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.865015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1784055
• LogD (pH = 7.4): -3.5399182
• Log P: -3.190257
• Molar Refractivity: 77.7292 cm^3
• Polarizability: 30.24885 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -2.23
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3