8-(5-carboxy-1-methyl-1H-1,3-benzodiazol-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 656341
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: c1(nc2c(n1C)ccc(C(=O)O)c2)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nc2c(n1C)ccc(c2)C(=O)O)C(=O)O
• InChI: InChI=1S/C18H20N4O5/c1-21-13-3-2-10(15(24)25)8-12(13)19-17(21)22-6-4-18(5-7-22)11(16(26)27)9-14(23)20-18/h2-3,8,11H,4-7,9H2,1H3,(H,20,23)(H,24,25)(H,26,27)
• InChIKey: NYFGYNCTXRVXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-carboxy-1-methyl-1H-1,3-benzodiazol-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(5-carboxy-1-methyl-1,3-benzodiazol-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(5-carboxy-1-methyl-1H-benzimidazol-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1487286
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.5612254
• LogD (pH = 7.4): -5.280876
• Log P: -1.1263767
• Molar Refractivity: 94.7197 cm^3
• Polarizability: 36.78964 Å^3
• Polar Surface Area: 124.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.39
• LOG S: -2.25
• Polar Surface Area: 124.76 Å^2
• Rotatable Bonds: 3