(3S,4R)-4-(pyridin-3-yl)-1-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 862427
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: [C@@H]1([C@@H](CN(C1)c1ccncc1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)c1ccncc1
• InChI: InChI=1S/C15H15N3O2/c19-15(20)14-10-18(12-3-6-16-7-4-12)9-13(14)11-2-1-5-17-8-11/h1-8,13-14H,9-10H2,(H,19,20)/t13-,14+/m0/s1
• InChIKey: VYDULVFEVVMMIG-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(pyridin-3-yl)-1-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(pyridin-3-yl)-1-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-pyridin-3-yl-1-pyridin-4-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7806973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36572692
• LogD (pH = 7.4): -0.30694756
• Log P: -0.2965419
• Molar Refractivity: 74.3663 cm^3
• Polarizability: 28.25629 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: 0.001
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3