4-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 422827
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCN(CC1)C1CN2CCC1CC2)C)C(=O)O
• InChI: InChI=1S/C19H28N4O3/c1-12-16(13(2)20-17(12)19(25)26)18(24)23-9-7-22(8-10-23)15-11-21-5-3-14(15)4-6-21/h14-15,20H,3-11H2,1-2H3,(H,25,26)
• InChIKey: CVKCASQUGCWMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-{[4-(1-azabicyclo[2.2.2]oct-3-yl)piperazin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.364748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3008182
• LogD (pH = 7.4): -1.8795267
• Log P: -1.8850696
• Molar Refractivity: 101.0336 cm^3
• Polarizability: 37.886257 Å^3
• Polar Surface Area: 79.88 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: 0.29
• LOG S: -3.39
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 3