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

• ChemBase ID: 498760
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1sc(nc1CC)C)CC2
• Canonical SMILES: CCc1nc(sc1CN1CCC2(CC1)NC(=O)CC2C(=O)O)C
• InChI: InChI=1S/C16H23N3O3S/c1-3-12-13(23-10(2)17-12)9-19-6-4-16(5-7-19)11(15(21)22)8-14(20)18-16/h11H,3-9H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: PRBVZHTVCUDQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -2.528707
• Log P: -2.5073402
• Molar Refractivity: 86.9487 cm^3
• Polarizability: 33.74577 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.9656718
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.513726

供应商提供(Chembridge)

• Log P: 0.14
• LOG S: -3.09
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2