7-(6-chloro-1,3-benzothiazol-2-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 716742
• Molecular Formular: C14H12ClN3O2S
• Molecular Mass: 321.78198
• Monoisotopic Mass: 321.03387532
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C14H12ClN3O2S/c15-8-1-2-9-10(5-8)21-13(16-9)18-4-3-14(7-18)6-11(19)17-12(14)20/h1-2,5H,3-4,6-7H2,(H,17,19,20)
• InChIKey: JXICZSPGFGYAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(6-chloro-1,3-benzothiazol-2-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(6-chloro-1,3-benzothiazol-2-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-(6-chloro-1,3-benzothiazol-2-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.860264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3791974
• LogD (pH = 7.4): 2.378122
• Log P: 2.3796124
• Molar Refractivity: 78.9741 cm^3
• Polarizability: 31.391863 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -3.95
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1