2-oxo-8-[3-(1H-pyrazol-1-yl)propyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 418326
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC2)CCCn1nccc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)CCCn1cccn1)C(=O)O
• InChI: InChI=1S/C15H22N4O3/c20-13-11-12(14(21)22)15(17-13)3-9-18(10-4-15)6-2-8-19-7-1-5-16-19/h1,5,7,12H,2-4,6,8-11H2,(H,17,20)(H,21,22)
• InChIKey: ARNOVCNIQSYJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-8-[3-(1H-pyrazol-1-yl)propyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-8-[3-(pyrazol-1-yl)propyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 2-oxo-8-[3-(1H-pyrazol-1-yl)propyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9265857
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6994421
• LogD (pH = 7.4): -3.6967542
• Log P: -3.6928725
• Molar Refractivity: 91.5423 cm^3
• Polarizability: 31.005892 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.69
• LOG S: -2.15
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5