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

• ChemBase ID: 763687
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1ccc(n3nccc3)cc1)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H26N4O3/c1-16(26)24-15-21(13-19(24)20(27)28)7-11-23(12-8-21)14-17-3-5-18(6-4-17)25-10-2-9-22-25/h2-6,9-10,19H,7-8,11-15H2,1H3,(H,27,28)
• InChIKey: ZZYOCSOUPAUAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6677563
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4262553
• LogD (pH = 7.4): -1.4276453
• Log P: -1.4228436
• Molar Refractivity: 105.9991 cm^3
• Polarizability: 41.29123 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -2.77
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4