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

• ChemBase ID: 529339
• Molecular Formular: C15H15N3O4S2
• Molecular Mass: 365.4273
• Monoisotopic Mass: 365.05039798
• SMILES: S(=O)(=O)(N1CC2(C(=O)NC(=O)C2)CC1)c1cc2sc(nc2cc1)C
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)S(=O)(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C15H15N3O4S2/c1-9-16-11-3-2-10(6-12(11)23-9)24(21,22)18-5-4-15(8-18)7-13(19)17-14(15)20/h2-3,6H,4-5,7-8H2,1H3,(H,17,19,20)
• InChIKey: LRSIEWCNFRXWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15940045
• LogD (pH = 7.4): 0.15888107
• Log P: 0.15972145
• Molar Refractivity: 86.6594 cm^3
• Polarizability: 35.47063 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -2.59
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 1