2-{9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid

• ChemBase ID: 679391
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cn(nc1)CC)CC2)C(C(=O)O)C
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(CC1)CCC(=O)N(C2)C(C(=O)O)C
• InChI: InChI=1S/C18H28N4O3/c1-3-21-12-15(10-19-21)11-20-8-6-18(7-9-20)5-4-16(23)22(13-18)14(2)17(24)25/h10,12,14H,3-9,11,13H2,1-2H3,(H,24,25)
• InChIKey: VIJNRSANIANWSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• IUPAC Traditional name: 2-{9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• Synonyms: 2-{9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7061443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1008105
• LogD (pH = 7.4): -2.1367252
• Log P: -2.0981066
• Molar Refractivity: 105.9933 cm^3
• Polarizability: 36.49927 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -2.1
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5