1-methyl-2-oxo-8-(1,3-thiazol-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 778457
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1scnc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cncs1)C
• InChI: InChI=1S/C14H19N3O3S/c1-16-12(18)6-11(13(19)20)14(16)2-4-17(5-3-14)8-10-7-15-9-21-10/h7,9,11H,2-6,8H2,1H3,(H,19,20)
• InChIKey: XZSKDGMOZWALPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-8-(1,3-thiazol-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-oxo-8-(1,3-thiazol-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 1-methyl-2-oxo-8-(1,3-thiazol-5-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.916192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.217319
• LogD (pH = 7.4): -3.318394
• Log P: -3.214603
• Molar Refractivity: 78.1863 cm^3
• Polarizability: 30.248077 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: -0.46
• LOG S: -2.37
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3