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

• ChemBase ID: 600941
• Molecular Formular: C15H18FNO4
• Molecular Mass: 295.3061232
• Monoisotopic Mass: 295.12198628
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCOC)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: COCCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C15H18FNO4/c1-21-7-6-14(18)17-8-12(13(9-17)15(19)20)10-2-4-11(16)5-3-10/h2-5,12-13H,6-9H2,1H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: WRDYCWIEDGTPHL-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(4-fluorophenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(4-fluorophenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(4-fluorophenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.204849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40821525
• LogD (pH = 7.4): -2.1242688
• Log P: 0.9058832
• Molar Refractivity: 73.822 cm^3
• Polarizability: 28.354992 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -2.45
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5