7-(2-methyl-1,3-benzothiazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 625193
• Molecular Formular: C16H15N3O3S
• Molecular Mass: 329.3736
• Monoisotopic Mass: 329.08341236
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)c1cc3nc(sc3cc1)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C16H15N3O3S/c1-9-17-11-6-10(2-3-12(11)23-9)14(21)19-5-4-16(8-19)7-13(20)18-15(16)22/h2-3,6H,4-5,7-8H2,1H3,(H,18,20,22)
• InChIKey: MTVFECFGWRSMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methyl-1,3-benzothiazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(2-methyl-1,3-benzothiazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40414795
• LogD (pH = 7.4): 0.40349296
• Log P: 0.40433097
• Molar Refractivity: 83.5799 cm^3
• Polarizability: 32.97511 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.19
• LOG S: -2.05
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 1