(3S,4R)-4-(3-methoxyphenyl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 602722
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1nc(oc1)C)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1coc(n1)C
• InChI: InChI=1S/C17H20N2O4/c1-11-18-13(10-23-11)7-19-8-15(16(9-19)17(20)21)12-4-3-5-14(6-12)22-2/h3-6,10,15-16H,7-9H2,1-2H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: NJRGUBANJJKWEV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4602103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5263755
• LogD (pH = 7.4): -1.5901145
• Log P: -1.5261704
• Molar Refractivity: 83.8853 cm^3
• Polarizability: 32.568623 Å^3
• Polar Surface Area: 75.8 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: 0.93
• LOG S: -4.37
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 5