methyl 1-(2-methoxyethoxy)-8-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 319032
• Molecular Formular: C21H32N4O6
• Molecular Mass: 436.50198
• Monoisotopic Mass: 436.23218476
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)c1[nH]nc(c1)CC(C)C)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)c1[nH]nc(c1)CC(C)C)C(=O)OC
• InChI: InChI=1S/C21H32N4O6/c1-14(2)11-15-12-17(23-22-15)19(27)24-7-5-21(6-8-24)16(20(28)30-4)13-18(26)25(21)31-10-9-29-3/h12,14,16H,5-11,13H2,1-4H3,(H,22,23)
• InChIKey: XVCIJZRWMYSOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methoxyethoxy)-8-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 1-(2-methoxyethoxy)-8-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 8-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.753132
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.09192337
• LogD (pH = 7.4): 0.09018663
• Log P: 0.09206273
• Molar Refractivity: 112.6186 cm^3
• Polarizability: 43.245644 Å^3
• Polar Surface Area: 114.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.17
• LOG S: -3.55
• Polar Surface Area: 114.06 Å^2
• Rotatable Bonds: 9