(3S,4R)-1-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 641051
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)CN2[C@@H](CCC[C@@H]2C)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C20H28N2O3/c1-14-7-6-8-15(2)22(14)13-19(23)21-11-17(18(12-21)20(24)25)16-9-4-3-5-10-16/h3-5,9-10,14-15,17-18H,6-8,11-13H2,1-2H3,(H,24,25)/t14-,15+,17-,18+/m0/s1
• InChIKey: RYRFVDCQJLWIOB-CIRFHOKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.238918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46030638
• LogD (pH = 7.4): -0.47375807
• Log P: -0.44818616
• Molar Refractivity: 96.8614 cm^3
• Polarizability: 37.897667 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -4.66
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4