2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]pyridine-4-carboxylic acid

• ChemBase ID: 823303
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: N1(c2cc(C(=O)O)ccn2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C12H16N2O3/c1-8-6-14(7-12(8,2)17)10-5-9(11(15)16)3-4-13-10/h3-5,8,17H,6-7H2,1-2H3,(H,15,16)/t8-,12+/m1/s1
• InChIKey: DIGAQPBZKWXFHR-PELKAZGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]pyridine-4-carboxylic acid
• Synonyms: 2-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.89288884
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5635665
• LogD (pH = 7.4): -0.9718373
• Log P: -0.55472374
• Molar Refractivity: 63.8129 cm^3
• Polarizability: 23.879383 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -1.52
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2