(2S,4R)-4-amino-N-ethyl-1-[2-(pyridin-2-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 782240
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: N1(C(=O)Cc2ncccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1ccccn1)N
• InChI: InChI=1S/C14H20N4O2/c1-2-16-14(20)12-7-10(15)9-18(12)13(19)8-11-5-3-4-6-17-11/h3-6,10,12H,2,7-9,15H2,1H3,(H,16,20)/t10-,12+/m1/s1
• InChIKey: YSNCZRARHAJJPJ-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[2-(pyridin-2-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[2-(pyridin-2-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-(pyridin-2-ylacetyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.227084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9326653
• LogD (pH = 7.4): -2.7039912
• Log P: -0.9657194
• Molar Refractivity: 74.2661 cm^3
• Polarizability: 29.230293 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.19
• LOG S: -1.06
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4