methyl 8-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 717391
• Molecular Formular: C29H32N4O4
• Molecular Mass: 500.58878
• Monoisotopic Mass: 500.24235552
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1c(nn(c1)c1ccccc1)c1ccccc1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cn(nc1c1ccccc1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C29H32N4O4/c1-3-18-37-33-26(34)19-25(28(35)36-2)29(33)14-16-31(17-15-29)20-23-21-32(24-12-8-5-9-13-24)30-27(23)22-10-6-4-7-11-22/h3-13,21,25H,1,14-20H2,2H3
• InChIKey: NJVVWYYFAHFPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 8-[(1,3-diphenylpyrazol-4-yl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-(allyloxy)-8-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.858414
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.908249
• LogD (pH = 7.4): 2.6445348
• Log P: 3.8449078
• Molar Refractivity: 141.6017 cm^3
• Polarizability: 56.63593 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.8
• LOG S: -6.09
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 9