(3S,4R)-4-(2-methoxyphenyl)-1-[3-(pyridin-2-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 684163
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1ncccc1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1ccccn1
• InChI: InChI=1S/C20H22N2O4/c1-26-18-8-3-2-7-15(18)16-12-22(13-17(16)20(24)25)19(23)10-9-14-6-4-5-11-21-14/h2-8,11,16-17H,9-10,12-13H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: IVCJOZGLMQONCA-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methoxyphenyl)-1-[3-(pyridin-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2-methoxyphenyl)-1-[3-(pyridin-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methoxyphenyl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8459876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.101491615
• LogD (pH = 7.4): -1.6963495
• Log P: 0.55938894
• Molar Refractivity: 95.6582 cm^3
• Polarizability: 37.27638 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -2.07
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6