(3S,4R)-1-(3-fluoro-4-methylbenzoyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 791680
• Molecular Formular: C18H17FN2O3
• Molecular Mass: 328.3375832
• Monoisotopic Mass: 328.12232063
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C18H17FN2O3/c1-11-2-3-13(8-16(11)19)17(22)21-9-14(15(10-21)18(23)24)12-4-6-20-7-5-12/h2-8,14-15H,9-10H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: NPTLHTHWKOQDFY-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3-fluoro-4-methylbenzoyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(3-fluoro-4-methylbenzoyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(3-fluoro-4-methylbenzoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.749002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46782717
• LogD (pH = 7.4): -1.1060201
• Log P: 0.9985498
• Molar Refractivity: 86.224 cm^3
• Polarizability: 32.33239 Å^3
• Polar Surface Area: 70.5 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: 1.15
• LOG S: -1.28
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3