(3S,4R)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 712549
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(c(cc1)OCC)CO)c1ccccc1)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H25NO4/c1-2-26-20-9-8-15(10-17(20)14-23)11-22-12-18(19(13-22)21(24)25)16-6-4-3-5-7-16/h3-10,18-19,23H,2,11-14H2,1H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: TUGYOMNWXRYLRL-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[4-ethoxy-3-(hydroxymethyl)benzyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.2281857
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1027095
• LogD (pH = 7.4): -0.103278995
• Log P: -0.1014642
• Molar Refractivity: 100.8219 cm^3
• Polarizability: 39.088345 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 2.32
• LOG S: -5.84