2-[9-(3-methyl-1H-pyrazole-5-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase ID: 837491
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C(C(=O)O)C)CC2)[nH]nc(c1)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)c2[nH]nc(c2)C)CCC1=O)C
• InChI: InChI=1S/C17H24N4O4/c1-11-9-13(19-18-11)15(23)20-7-5-17(6-8-20)4-3-14(22)21(10-17)12(2)16(24)25/h9,12H,3-8,10H2,1-2H3,(H,18,19)(H,24,25)
• InChIKey: WTXVWGKSGRJVAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(3-methyl-1H-pyrazole-5-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC Traditional name: 2-[9-(5-methyl-2H-pyrazole-3-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• Synonyms: 2-{9-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8273075
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1265538
• LogD (pH = 7.4): -3.6972651
• Log P: -0.55337906
• Molar Refractivity: 90.8268 cm^3
• Polarizability: 34.219707 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.02
• LOG S: -2.18
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 3