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

• ChemBase ID: 693567
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1cccc(c1)n1cccn1)CCN(CC2)C(=O)C
• InChI: InChI=1S/C21H26N4O3/c1-16(26)23-10-6-21(7-11-23)13-19(20(27)28)24(15-21)14-17-4-2-5-18(12-17)25-9-3-8-22-25/h2-5,8-9,12,19H,6-7,10-11,13-15H2,1H3,(H,27,28)
• InChIKey: JMECTWHGPOKDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0413419
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4214994
• LogD (pH = 7.4): -1.4224252
• Log P: -1.4214566
• Molar Refractivity: 105.9991 cm^3
• Polarizability: 41.29149 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: 1.01
• LOG S: -4.92
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4