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

• ChemBase ID: 355588
• Molecular Formular: C19H21FN4O3
• Molecular Mass: 372.3934432
• Monoisotopic Mass: 372.15976877
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cn(nc1)c1cc(F)ccc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1cnn(c1)c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C19H21FN4O3/c20-14-2-1-3-15(8-14)24-12-13(10-21-24)11-23-6-4-19(5-7-23)16(18(26)27)9-17(25)22-19/h1-3,8,10,12,16H,4-7,9,11H2,(H,22,25)(H,26,27)
• InChIKey: ZPSILCFMSUISCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5656955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0210073
• LogD (pH = 7.4): -2.1097932
• Log P: -2.0211189
• Molar Refractivity: 96.8752 cm^3
• Polarizability: 37.320553 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: 0.21
• LOG S: -3.4
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4