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

• ChemBase ID: 325776
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)CCc1nc(sc1)N)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C13H16N4O3S/c14-12-15-8(6-21-12)1-2-10(19)17-4-3-13(7-17)5-9(18)16-11(13)20/h6H,1-5,7H2,(H2,14,15)(H,16,18,20)
• InChIKey: ZJMXUOONZYCLDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110263
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1073228
• LogD (pH = 7.4): -1.0478578
• Log P: -1.0461929
• Molar Refractivity: 75.6792 cm^3
• Polarizability: 28.850046 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.7
• LOG S: -2.44
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3