8-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 540834
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: n1(ncc(c1)CN1CCC2(C(C(=O)O)CC(=O)N2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1cnn(c1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H24N4O3/c1-14-4-2-3-5-17(14)24-13-15(11-21-24)12-23-8-6-20(7-9-23)16(19(26)27)10-18(25)22-20/h2-5,11,13,16H,6-10,12H2,1H3,(H,22,25)(H,26,27)
• InChIKey: JAVRMQKYCJKSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5653183
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6513268
• LogD (pH = 7.4): -1.7326014
• Log P: -1.6511679
• Molar Refractivity: 101.7 cm^3
• Polarizability: 39.375793 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -2.42
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4