(2S,4S)-4-amino-1-(6-methylpyridine-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 451266
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: N1(C(=O)c2nc(ccc2)C)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: Cc1cccc(n1)C(=O)N1C[C@H](C[C@H]1C(=O)O)N
• InChI: InChI=1S/C12H15N3O3/c1-7-3-2-4-9(14-7)11(16)15-6-8(13)5-10(15)12(17)18/h2-4,8,10H,5-6,13H2,1H3,(H,17,18)/t8-,10-/m0/s1
• InChIKey: APVDRUQDLKSSKL-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(6-methylpyridine-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-(6-methylpyridine-2-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-[(6-methylpyridin-2-yl)carbonyl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2060413
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8525083
• LogD (pH = 7.4): -2.8549075
• Log P: -2.8513522
• Molar Refractivity: 63.3387 cm^3
• Polarizability: 24.615646 Å^3
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.4
• LOG S: -1.13
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 2