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

• ChemBase ID: 594649
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1nc(cs1)c1ccccc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1scc(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21N3O3S/c23-16-10-14(18(24)25)19(21-16)6-8-22(9-7-19)11-17-20-15(12-26-17)13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,21,23)(H,24,25)
• InChIKey: OOTBZKRUVOYBSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.037472
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4225754
• LogD (pH = 7.4): -1.6063362
• Log P: -1.4213897
• Molar Refractivity: 97.5967 cm^3
• Polarizability: 39.26067 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.62
• LOG S: -3.29
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4