5-chloro-6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 586157
• Molecular Formular: C14H17ClN2O3
• Molecular Mass: 296.74938
• Monoisotopic Mass: 296.09277009
• SMILES: N1(c2ncc(C(=O)O)cc2Cl)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C14H17ClN2O3/c1-8-6-17(7-14(8,20)10-2-3-10)12-11(15)4-9(5-16-12)13(18)19/h4-5,8,10,20H,2-3,6-7H2,1H3,(H,18,19)/t8-,14+/m1/s1
• InChIKey: LQWYLNRPGLAQMK-CLAHSXSESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 5-chloro-6-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9852169
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45177907
• LogD (pH = 7.4): -1.1023707
• Log P: 1.8097397
• Molar Refractivity: 75.8111 cm^3
• Polarizability: 28.773224 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: 2.5
• LOG S: -3.5
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3