7-(4-chloro-2-hydroxybenzoyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 560613
• Molecular Formular: C14H13ClN2O4
• Molecular Mass: 308.71702
• Monoisotopic Mass: 308.05638459
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)c1c(cc(cc1)Cl)O)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C14H13ClN2O4/c15-8-1-2-9(10(18)5-8)12(20)17-4-3-14(7-17)6-11(19)16-13(14)21/h1-2,5,18H,3-4,6-7H2,(H,16,19,21)
• InChIKey: REQZYDSXMOFRGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-chloro-2-hydroxybenzoyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(4-chloro-2-hydroxybenzoyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-(4-chloro-2-hydroxybenzoyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.432559
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0865154
• LogD (pH = 7.4): 0.80884445
• Log P: 1.0915196
• Molar Refractivity: 74.8542 cm^3
• Polarizability: 28.516745 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.71
• LOG S: -1.51
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 1