(3S,4S)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 693686
• Molecular Formular: C17H20FNO3
• Molecular Mass: 305.3440032
• Monoisotopic Mass: 305.14272173
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cc(F)ccc1)C1CC1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H20FNO3/c18-13-3-1-2-11(8-13)4-7-16(20)19-9-14(12-5-6-12)15(10-19)17(21)22/h1-3,8,12,14-15H,4-7,9-10H2,(H,21,22)/t14-,15+/m0/s1
• InChIKey: ZBSGYVVQEOJPKG-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[3-(3-fluorophenyl)propanoyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.168831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9077287
• LogD (pH = 7.4): -0.7984636
• Log P: 2.2559583
• Molar Refractivity: 79.2445 cm^3
• Polarizability: 30.559916 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.53
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5