(2S,4R)-4-amino-N-ethyl-1-(5-methylpyridine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 673088
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: N1(C(=O)c2cc(cnc2)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cncc(c1)C)N
• InChI: InChI=1S/C14H20N4O2/c1-3-17-13(19)12-5-11(15)8-18(12)14(20)10-4-9(2)6-16-7-10/h4,6-7,11-12H,3,5,8,15H2,1-2H3,(H,17,19)/t11-,12+/m1/s1
• InChIKey: FMURZQAZRBZNNM-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-(5-methylpyridine-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-(5-methylpyridine-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-[(5-methylpyridin-3-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08978
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7726426
• LogD (pH = 7.4): -2.5560803
• Log P: -0.8183137
• Molar Refractivity: 75.6279 cm^3
• Polarizability: 28.946299 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.92
• LOG S: -0.89
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3