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

• ChemBase ID: 781683
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: [C@@H]1([C@@H](CN(C1)c1ncc(c2nc(no2)C)cc1)C1CC1)C(=O)O
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H18N4O3/c1-9-18-15(23-19-9)11-4-5-14(17-6-11)20-7-12(10-2-3-10)13(8-20)16(21)22/h4-6,10,12-13H,2-3,7-8H2,1H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: UCELHLZVOCTDFY-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.378434
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3287997
• LogD (pH = 7.4): -0.3736092
• Log P: 1.6005325
• Molar Refractivity: 94.4312 cm^3
• Polarizability: 31.56032 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.7
• LOG S: -2.55
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4