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

• ChemBase ID: 377716
• Molecular Formular: C17H18N2O5
• Molecular Mass: 330.33522
• Monoisotopic Mass: 330.12157169
• SMILES: N1(C(=O)c2ncoc2C)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ncoc1C
• InChI: InChI=1S/C17H18N2O5/c1-10-15(18-9-24-10)16(20)19-7-12(13(8-19)17(21)22)11-5-3-4-6-14(11)23-2/h3-6,9,12-13H,7-8H2,1-2H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: XTQRMNOSYVHGCW-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.170464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4225823
• LogD (pH = 7.4): -2.1292388
• Log P: 0.9240962
• Molar Refractivity: 85.0736 cm^3
• Polarizability: 32.120274 Å^3
• Polar Surface Area: 92.87 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: 0.2
• LOG S: -3.09
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 4