(3S,4R)-1-(2-amino-2-methylpropanoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 710956
• Molecular Formular: C15H19FN2O3
• Molecular Mass: 294.3213632
• Monoisotopic Mass: 294.1379707
• SMILES: N1(C(=O)C(N)(C)C)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccc(c1)F)C(=O)C(N)(C)C
• InChI: InChI=1S/C15H19FN2O3/c1-15(2,17)14(21)18-7-11(12(8-18)13(19)20)9-4-3-5-10(16)6-9/h3-6,11-12H,7-8,17H2,1-2H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: PBGLXVGOVRESSO-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-amino-2-methylpropanoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2-amino-2-methylpropanoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-(2-methylalanyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.023398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3523719
• LogD (pH = 7.4): -1.3635976
• Log P: -1.3449907
• Molar Refractivity: 75.2361 cm^3
• Polarizability: 29.143137 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -2.4
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3