7-(2,1,3-benzothiadiazol-5-ylmethyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 481639
• Molecular Formular: C14H14N4O2S
• Molecular Mass: 302.35156
• Monoisotopic Mass: 302.08374671
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C14H14N4O2S/c19-12-6-14(13(20)15-12)3-4-18(8-14)7-9-1-2-10-11(5-9)17-21-16-10/h1-2,5H,3-4,6-8H2,(H,15,19,20)
• InChIKey: CLQWDONNOPOLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,1,3-benzothiadiazol-5-ylmethyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(2,1,3-benzothiadiazol-5-ylmethyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-(2,1,3-benzothiadiazol-5-ylmethyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.135692
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9775566
• LogD (pH = 7.4): -0.23492625
• Log P: 0.75892854
• Molar Refractivity: 78.2218 cm^3
• Polarizability: 30.893236 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -2.87
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2