(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 532035
• Molecular Formular: C19H23FN2O4
• Molecular Mass: 362.3953232
• Monoisotopic Mass: 362.16418545
• SMILES: N1(C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O)C(=O)C1CCN(C(=O)C)CC1
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H23FN2O4/c1-12(23)21-7-5-13(6-8-21)18(24)22-10-16(17(11-22)19(25)26)14-3-2-4-15(20)9-14/h2-4,9,13,16-17H,5-8,10-11H2,1H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: KOEDBLMGRJBCDM-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(1-acetylpiperidin-4-yl)carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3128934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65597975
• LogD (pH = 7.4): -2.3970616
• Log P: 0.5565121
• Molar Refractivity: 92.6667 cm^3
• Polarizability: 35.50121 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.93
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3