7-[(3-methylphenyl)methyl]-2-(1-phenyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 317205
• Molecular Formular: C26H30N4O
• Molecular Mass: 414.5426
• Monoisotopic Mass: 414.2419616
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C26H30N4O/c1-21-7-5-8-22(15-21)17-28-13-6-11-26(19-28)12-14-29(20-26)25(31)23-16-27-30(18-23)24-9-3-2-4-10-24/h2-5,7-10,15-16,18H,6,11-14,17,19-20H2,1H3
• InChIKey: POEPXDKSEOLXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methylphenyl)methyl]-2-(1-phenyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(3-methylphenyl)methyl]-2-(1-phenylpyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3-methylbenzyl)-2-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9586867
• LogD (pH = 7.4): 2.567162
• Log P: 4.1427336
• Molar Refractivity: 125.7269 cm^3
• Polarizability: 48.271362 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.59
• LOG S: -5.98
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4