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

• ChemBase ID: 656772
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ccccc1Cn1cccn1)CCNCC2
• InChI: InChI=1S/C20H26N4O2/c25-19(26)18-12-20(6-9-21-10-7-20)15-23(18)13-16-4-1-2-5-17(16)14-24-11-3-8-22-24/h1-5,8,11,18,21H,6-7,9-10,12-15H2,(H,25,26)
• InChIKey: VNEMEKDEDLPKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1772561
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.1738033
• LogD (pH = 7.4): -3.3417878
• Log P: -1.1478087
• Molar Refractivity: 111.5875 cm^3
• Polarizability: 39.00751 Å^3
• Polar Surface Area: 70.39 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: 1.05
• LOG S: -4.75
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5