7-(2-phenyl-1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 863118
• Molecular Formular: C17H15N3O3S
• Molecular Mass: 341.3843
• Monoisotopic Mass: 341.08341236
• SMILES: c1(nc(sc1)c1ccccc1)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H15N3O3S/c21-13-8-17(16(23)19-13)6-7-20(10-17)15(22)12-9-24-14(18-12)11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H,19,21,23)
• InChIKey: JFJVPYNOUUDEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-phenyl-1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(2-phenyl-1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(2-phenyl-1,3-thiazol-4-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2104428
• LogD (pH = 7.4): 1.2096179
• Log P: 1.2104536
• Molar Refractivity: 98.0065 cm^3
• Polarizability: 33.993717 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -2.72
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2