(3S,4R)-1-[2-(diethylamino)ethyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 568760
• Molecular Formular: C17H25FN2O2
• Molecular Mass: 308.3910032
• Monoisotopic Mass: 308.19000627
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)CCN(CC)CC)C(=O)O
• Canonical SMILES: CCN(CCN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F)CC
• InChI: InChI=1S/C17H25FN2O2/c1-3-19(4-2)8-9-20-11-15(16(12-20)17(21)22)13-6-5-7-14(18)10-13/h5-7,10,15-16H,3-4,8-9,11-12H2,1-2H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: NDAXKGIROKTCEZ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(diethylamino)ethyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(diethylamino)ethyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[2-(diethylamino)ethyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6211562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79265815
• LogD (pH = 7.4): -0.39170098
• Log P: -0.38942322
• Molar Refractivity: 85.9143 cm^3
• Polarizability: 33.077595 Å^3
• Polar Surface Area: 43.78 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: 2.83
• LOG S: -5.94
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7