2-acetyl-8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 747983
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H30N4O3/c1-13(24)23-12-19(10-15(23)17(25)26)5-7-22(8-6-19)11-14-9-16(21-20-14)18(2,3)4/h9,15H,5-8,10-12H2,1-4H3,(H,20,21)(H,25,26)
• InChIKey: CSWOPHPHQHNUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4254866
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6425551
• LogD (pH = 7.4): -1.8560665
• Log P: -1.6462747
• Molar Refractivity: 99.346 cm^3
• Polarizability: 38.335423 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -2.53
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4