(2S,4R)-4-hydroxy-1-[2-(4-propanoylphenoxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 490585
• Molecular Formular: C16H19NO6
• Molecular Mass: 321.32516
• Monoisotopic Mass: 321.12123733
• SMILES: N1([C@H](C(=O)O)C[C@H](C1)O)C(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1C[C@@H](C[C@H]1C(=O)O)O
• InChI: InChI=1S/C16H19NO6/c1-2-14(19)10-3-5-12(6-4-10)23-9-15(20)17-8-11(18)7-13(17)16(21)22/h3-6,11,13,18H,2,7-9H2,1H3,(H,21,22)/t11-,13+/m1/s1
• InChIKey: HVDMZJSWAICLDK-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-hydroxy-1-[2-(4-propanoylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-hydroxy-1-[2-(4-propanoylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4R*)-4-hydroxy-1-[(4-propionylphenoxy)acetyl]pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.325865
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0180917
• LogD (pH = 7.4): -3.2803028
• Log P: 0.1401902
• Molar Refractivity: 79.9399 cm^3
• Polarizability: 31.19558 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.21
• LOG S: -2.57
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 6