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

• ChemBase ID: 832961
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1nc2c(n1C)cccc2)C(=O)O
• InChI: InChI=1S/C18H22N4O3/c1-21-14-5-3-2-4-13(14)19-15(21)11-22-8-6-18(7-9-22)12(17(24)25)10-16(23)20-18/h2-5,12H,6-11H2,1H3,(H,20,23)(H,24,25)
• InChIKey: VGDYEDPQFKXSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8387692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5937722
• LogD (pH = 7.4): -2.8640878
• Log P: -2.6007535
• Molar Refractivity: 91.4313 cm^3
• Polarizability: 36.6113 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -2.34
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3