8-(2-methyl-1,3-benzothiazole-5-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 850251
• Molecular Formular: C18H19N3O4S
• Molecular Mass: 373.42616
• Monoisotopic Mass: 373.1096271
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)c1cc3nc(sc3cc1)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1ccc2c(c1)nc(s2)C)C(=O)O
• InChI: InChI=1S/C18H19N3O4S/c1-10-19-13-8-11(2-3-14(13)26-10)16(23)21-6-4-18(5-7-21)12(17(24)25)9-15(22)20-18/h2-3,8,12H,4-7,9H2,1H3,(H,20,22)(H,24,25)
• InChIKey: QRDUWZBHUCJBIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-methyl-1,3-benzothiazole-5-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(2-methyl-1,3-benzothiazole-5-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9245126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4963131
• LogD (pH = 7.4): -3.1111693
• Log P: -0.008135725
• Molar Refractivity: 94.1376 cm^3
• Polarizability: 37.12188 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.86
• LOG S: -2.5
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 2