7-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 520716
• Molecular Formular: C13H15N3O3S
• Molecular Mass: 293.3415
• Monoisotopic Mass: 293.08341236
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)Cc1nc(sc1)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C13H15N3O3S/c1-8-14-9(6-20-8)4-11(18)16-3-2-13(7-16)5-10(17)15-12(13)19/h6H,2-5,7H2,1H3,(H,15,17,19)
• InChIKey: OVQXFVRMOKNSME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7124543
• LogD (pH = 7.4): -0.71193945
• Log P: -0.7110865
• Molar Refractivity: 71.397 cm^3
• Polarizability: 27.613123 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: -0.49
• LOG S: -2.52
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2