2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 447991
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(c2c(C(=O)O)ccc(n2)C)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: Cc1ccc(c(n1)N1C[C@H]([C@](C1)(O)C1CCC1)C)C(=O)O
• InChI: InChI=1S/C16H22N2O3/c1-10-8-18(9-16(10,21)12-4-3-5-12)14-13(15(19)20)7-6-11(2)17-14/h6-7,10,12,21H,3-5,8-9H2,1-2H3,(H,19,20)/t10-,16+/m1/s1
• InChIKey: RJNCBGVZMMYGJJ-HWPZZCPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
• Synonyms: 2-[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-6-methylnicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6459057
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.008704428
• LogD (pH = 7.4): -0.3913193
• Log P: 0.015427222
• Molar Refractivity: 80.1988 cm^3
• Polarizability: 30.42145 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -2.52
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3