5-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 500856
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c12c(nn(c1CCC(C2)N1CCC2(CC(=O)NC2)CC1)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC2(CC1)CNC(=O)C2)C(=O)O
• InChI: InChI=1S/C19H28N4O3/c1-2-7-23-15-4-3-13(10-14(15)17(21-23)18(25)26)22-8-5-19(6-9-22)11-16(24)20-12-19/h13H,2-12H2,1H3,(H,20,24)(H,25,26)
• InChIKey: OOXSMAHGSKKZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 5-(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9235067
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6530948
• LogD (pH = 7.4): -1.6595583
• Log P: -1.6526482
• Molar Refractivity: 109.6926 cm^3
• Polarizability: 37.452843 Å^3
• Polar Surface Area: 87.46 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: 0.3
• LOG S: -3.39
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4