2-[9-(4-methyl-1H-imidazole-5-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase ID: 438795
• 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)c(nc[nH]1)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)c2[nH]cnc2C)CCC1=O)C
• InChI: InChI=1S/C17H24N4O4/c1-11-14(19-10-18-11)15(23)20-7-5-17(6-8-20)4-3-13(22)21(9-17)12(2)16(24)25/h10,12H,3-9H2,1-2H3,(H,18,19)(H,24,25)
• InChIKey: CSVUODPKLGXPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(4-methyl-1H-imidazole-5-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC Traditional name: 2-[9-(5-methyl-3H-imidazole-4-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• Synonyms: 2-{9-[(4-methyl-1H-imidazol-5-yl)carbonyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8285258
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.373583
• LogD (pH = 7.4): -3.942431
• Log P: -1.8993033
• Molar Refractivity: 90.0942 cm^3
• Polarizability: 34.22881 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: -0.36
• LOG S: -2.74
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 3