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

• ChemBase ID: 576495
• Molecular Formular: C17H20FNO4
• Molecular Mass: 321.3434032
• Monoisotopic Mass: 321.13763635
• SMILES: N1(C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O)C(=O)C1CCOCC1
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1CCOCC1
• InChI: InChI=1S/C17H20FNO4/c18-13-3-1-2-12(8-13)14-9-19(10-15(14)17(21)22)16(20)11-4-6-23-7-5-11/h1-3,8,11,14-15H,4-7,9-10H2,(H,21,22)/t14-,15+/m0/s1
• InChIKey: MXJFIINERDEEEZ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-fluorophenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2518954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.005708207
• LogD (pH = 7.4): -1.7334907
• Log P: 1.2639978
• Molar Refractivity: 81.4199 cm^3
• Polarizability: 31.295958 Å^3
• Polar Surface Area: 66.84 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: 1.43
• LOG S: -2.77
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3