(2S,4R)-4-hydroxy-1-[2-(2,3,6-trimethylphenoxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 355014
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: N1([C@H](C(=O)O)C[C@H](C1)O)C(=O)COc1c(c(ccc1C)C)C
• Canonical SMILES: O[C@@H]1C[C@H](N(C1)C(=O)COc1c(C)ccc(c1C)C)C(=O)O
• InChI: InChI=1S/C16H21NO5/c1-9-4-5-10(2)15(11(9)3)22-8-14(19)17-7-12(18)6-13(17)16(20)21/h4-5,12-13,18H,6-8H2,1-3H3,(H,20,21)/t12-,13+/m1/s1
• InChIKey: GLHJWALBHSJIRY-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-hydroxy-1-[2-(2,3,6-trimethylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-hydroxy-1-[2-(2,3,6-trimethylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4R*)-4-hydroxy-1-[(2,3,6-trimethylphenoxy)acetyl]pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6802356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3956287
• LogD (pH = 7.4): -1.8910573
• Log P: 1.422271
• Molar Refractivity: 80.0338 cm^3
• Polarizability: 30.868845 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.38
• LOG S: -3.48
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4