(2S,4S)-4-[4-(2-chlorophenyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 820701
• Molecular Formular: C13H13ClN4O2
• Molecular Mass: 292.72092
• Monoisotopic Mass: 292.07270336
• SMILES: n1n(cc(n1)c1c(Cl)cccc1)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)c1ccccc1Cl
• InChI: InChI=1S/C13H13ClN4O2/c14-10-4-2-1-3-9(10)12-7-18(17-16-12)8-5-11(13(19)20)15-6-8/h1-4,7-8,11,15H,5-6H2,(H,19,20)/t8-,11-/m0/s1
• InChIKey: AHGLQLQXNHFCED-KWQFWETISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[4-(2-chlorophenyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-[4-(2-chlorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-[4-(2-chlorophenyl)-1H-1,2,3-triazol-1-yl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3781478
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.54040605
• LogD (pH = 7.4): -0.5407324
• Log P: -0.54039705
• Molar Refractivity: 84.0083 cm^3
• Polarizability: 29.63013 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.03
• LOG S: -4.29
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 3