2-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 351799
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: N1(C(=O)c2cn(nc2)c2c(OC)cccc2)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C20H24N4O4/c1-28-17-5-3-2-4-15(17)24-12-14(11-22-24)18(25)23-13-20(6-8-21-9-7-20)10-16(23)19(26)27/h2-5,11-12,16,21H,6-10,13H2,1H3,(H,26,27)
• InChIKey: JSWACTSKMBMILV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1230695
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5748447
• LogD (pH = 7.4): -1.5742773
• Log P: -1.5737424
• Molar Refractivity: 103.2255 cm^3
• Polarizability: 39.94688 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.58
• LOG S: -2.5
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4