(2S,4S)-4-amino-1-[3-(1H-pyrazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 659588
• Molecular Formular: C11H16N4O3
• Molecular Mass: 252.26974
• Monoisotopic Mass: 252.12224039
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)C(=O)CCn1nccc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)CCn1cccn1
• InChI: InChI=1S/C11H16N4O3/c12-8-6-9(11(17)18)15(7-8)10(16)2-5-14-4-1-3-13-14/h1,3-4,8-9H,2,5-7,12H2,(H,17,18)/t8-,9-/m0/s1
• InChIKey: WEHVSMMXMYQMBC-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3671145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6675844
• LogD (pH = 7.4): -3.6691644
• Log P: -3.6658647
• Molar Refractivity: 73.7073 cm^3
• Polarizability: 24.482437 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.43
• LOG S: -1.13
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 4