2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 524976
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c1(c(n(nc1C)CC)C)CN1C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: CCn1nc(c(c1C)CN1CC2(CC1C(=O)O)CCNCC2)C
• InChI: InChI=1S/C17H28N4O2/c1-4-21-13(3)14(12(2)19-21)10-20-11-17(5-7-18-8-6-17)9-15(20)16(22)23/h15,18H,4-11H2,1-3H3,(H,22,23)
• InChIKey: NFEPWLQOJQXOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4133893
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.1847463
• LogD (pH = 7.4): -4.144551
• Log P: -2.074739
• Molar Refractivity: 101.4647 cm^3
• Polarizability: 34.789375 Å^3
• Polar Surface Area: 70.39 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: 0.71
• LOG S: -4.21
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4