(3S,4R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 689636
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: N1(C(=O)c2c(onc2CC)C)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1c(CC)noc1C
• InChI: InChI=1S/C19H22N2O5/c1-4-16-17(11(2)26-20-16)18(22)21-9-14(15(10-21)19(23)24)12-6-5-7-13(8-12)25-3/h5-8,14-15H,4,9-10H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: QZSGEUJQWYMQPU-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.311981
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.57930195
• LogD (pH = 7.4): -1.1615545
• Log P: 1.7928059
• Molar Refractivity: 95.3966 cm^3
• Polarizability: 35.699203 Å^3
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.16
• LOG S: -2.8
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 5