(3S,4S)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 313626
• Molecular Formular: C15H17N3O5S
• Molecular Mass: 351.37758
• Monoisotopic Mass: 351.08889166
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C15H17N3O5S/c1-9-14(10(2)23-17-9)24(21,22)18-7-11(12(8-18)15(19)20)13-5-3-4-6-16-13/h3-6,11-12H,7-8H2,1-2H3,(H,19,20)/t11-,12-/m1/s1
• InChIKey: UMVDVYBKKHVDKG-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6344552
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7616262
• LogD (pH = 7.4): -3.2766883
• Log P: -0.95311946
• Molar Refractivity: 84.7542 cm^3
• Polarizability: 32.980778 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.41
• LOG S: -0.42
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 3