(3S,4R)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 669590
• Molecular Formular: C19H21FN2O3
• Molecular Mass: 344.3800432
• Monoisotopic Mass: 344.15362076
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C19H21FN2O3/c1-11-7-21-17(12(2)18(11)23)10-22-8-15(16(9-22)19(24)25)13-4-3-5-14(20)6-13/h3-7,15-16H,8-10H2,1-2H3,(H,21,23)(H,24,25)/t15-,16+/m0/s1
• InChIKey: CNCMQDUHSJWNJP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3662608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3685118
• LogD (pH = 7.4): -0.40760565
• Log P: -0.3679279
• Molar Refractivity: 93.8301 cm^3
• Polarizability: 35.258503 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -5.66
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4