(3S,4S)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 523531
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: [C@@H]1([C@@H](CN(C1)c1ncc(c2nc(no2)C)cc1)c1ncccc1)C(=O)O
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C18H17N5O3/c1-11-21-17(26-22-11)12-5-6-16(20-8-12)23-9-13(14(10-23)18(24)25)15-4-2-3-7-19-15/h2-8,13-14H,9-10H2,1H3,(H,24,25)/t13-,14-/m1/s1
• InChIKey: JIUNSQDHWJFKHD-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9836597
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.97447634
• LogD (pH = 7.4): -0.67107564
• Log P: 1.2135341
• Molar Refractivity: 104.547 cm^3
• Polarizability: 35.44697 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.16
• LOG S: -1.06
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 4