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

• ChemBase ID: 567434
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C20H24N4O4/c1-28-15-4-2-13(3-5-15)18-14(11-21-23-18)12-24-8-6-20(7-9-24)16(19(26)27)10-17(25)22-20/h2-5,11,16H,6-10,12H2,1H3,(H,21,23)(H,22,25)(H,26,27)
• InChIKey: CMYSAOSLKHKVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.816748
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0792105
• LogD (pH = 7.4): -2.0978923
• Log P: -2.0749023
• Molar Refractivity: 103.2119 cm^3
• Polarizability: 40.807972 Å^3
• Polar Surface Area: 107.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.09
• LOG S: -3.39
• Polar Surface Area: 107.55 Å^2
• Rotatable Bonds: 5