(3S,4R)-1-(2-hydroxypyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 570896
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: N1(C(=O)c2c(nccc2)O)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1cccnc1O
• InChI: InChI=1S/C17H16N2O4/c20-15-12(7-4-8-18-15)16(21)19-9-13(14(10-19)17(22)23)11-5-2-1-3-6-11/h1-8,13-14H,9-10H2,(H,18,20)(H,22,23)/t13-,14+/m0/s1
• InChIKey: NWQIJEKWMLOLLG-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-hydroxypyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2-hydroxypyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(2-hydroxypyridin-3-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7592757
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5338212
• LogD (pH = 7.4): -1.0049843
• Log P: 2.2776842
• Molar Refractivity: 83.2608 cm^3
• Polarizability: 31.498268 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.13
• LOG S: -2.9
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 3