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

• ChemBase ID: 697533
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1n(ccn1)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)Cc2nccn2C)CCC1=O)C
• InChI: InChI=1S/C17H26N4O3/c1-13(16(23)24)21-12-17(4-3-15(21)22)5-8-20(9-6-17)11-14-18-7-10-19(14)2/h7,10,13H,3-6,8-9,11-12H2,1-2H3,(H,23,24)
• InChIKey: LIMPUVDCFNKSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4888136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3569353
• LogD (pH = 7.4): -2.6131127
• Log P: -2.3614545
• Molar Refractivity: 89.5198 cm^3
• Polarizability: 34.672985 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.3
• LOG S: -3.21
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4