(2S,4S)-4-amino-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 502077
• Molecular Formular: C12H11ClF2N2O3
• Molecular Mass: 304.6771464
• Monoisotopic Mass: 304.04262634
• SMILES: N1(C(=O)c2c(cc(c(c2)F)F)Cl)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)c1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C12H11ClF2N2O3/c13-7-3-9(15)8(14)2-6(7)11(18)17-4-5(16)1-10(17)12(19)20/h2-3,5,10H,1,4,16H2,(H,19,20)/t5-,10-/m0/s1
• InChIKey: JPUDNMGTHSUJCW-RRAGMBSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-(2-chloro-4,5-difluorobenzoyl)-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6906807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2613362
• LogD (pH = 7.4): -1.265024
• Log P: -1.2610717
• Molar Refractivity: 66.5137 cm^3
• Polarizability: 25.275385 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.02
• LOG S: -2.75
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2