(3S,4S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 689069
• Molecular Formular: C18H22FNO4
• Molecular Mass: 335.3699832
• Monoisotopic Mass: 335.15328641
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FNO4/c1-2-3-13-10-20(11-15(13)18(23)24)17(22)9-8-16(21)12-4-6-14(19)7-5-12/h4-7,13,15H,2-3,8-11H2,1H3,(H,23,24)/t13-,15-/m1/s1
• InChIKey: JWCWFPDWSJFJAN-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0812745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7458004
• LogD (pH = 7.4): -0.9331895
• Log P: 2.177427
• Molar Refractivity: 86.4866 cm^3
• Polarizability: 33.20779 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -3.88
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 7