(2S,4S)-4-amino-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 785608
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)Cc1cnc(N(C)C)cc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C13H20N4O2/c1-16(2)12-4-3-9(6-15-12)7-17-8-10(14)5-11(17)13(18)19/h3-4,6,10-11H,5,7-8,14H2,1-2H3,(H,18,19)/t10-,11-/m0/s1
• InChIKey: DIAMLANLCZSKJH-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0929011
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3565211
• LogD (pH = 7.4): -2.1594324
• Log P: -2.108696
• Molar Refractivity: 73.5322 cm^3
• Polarizability: 28.143547 Å^3
• Polar Surface Area: 82.69 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: -0.32
• LOG S: -2.92
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4