2-[(3S,4S)-3-carboxy-4-(pyridin-2-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 362723
• Molecular Formular: C14H13N3O5
• Molecular Mass: 303.27012
• Monoisotopic Mass: 303.08552053
• SMILES: c1(nc(co1)C(=O)O)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)c1occ(n1)C(=O)O
• InChI: InChI=1S/C14H13N3O5/c18-12(19)9-6-17(14-16-11(7-22-14)13(20)21)5-8(9)10-3-1-2-4-15-10/h1-4,7-9H,5-6H2,(H,18,19)(H,20,21)/t8-,9-/m1/s1
• InChIKey: SHMHEHSBHBPHGT-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4S)-3-carboxy-4-(pyridin-2-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-[(3S,4S)-3-carboxy-4-(pyridin-2-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-[(3S*,4S*)-3-carboxy-4-pyridin-2-ylpyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6248667
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.42313
• LogD (pH = 7.4): -4.7147818
• Log P: 0.034638446
• Molar Refractivity: 73.1152 cm^3
• Polarizability: 27.668835 Å^3
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.6
• LOG S: 0.52
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 4