(2S,4S)-4-amino-N-(propan-2-yl)-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 532213
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: N1(C(=O)c2ncccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1ccccn1
• InChI: InChI=1S/C14H20N4O2/c1-9(2)17-13(19)12-7-10(15)8-18(12)14(20)11-5-3-4-6-16-11/h3-6,9-10,12H,7-8,15H2,1-2H3,(H,17,19)/t10-,12-/m0/s1
• InChIKey: DBLLUQPKCJPWTO-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-(propan-2-yl)-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-isopropyl-1-(pyridin-2-ylcarbonyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.994051
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4689598
• LogD (pH = 7.4): -2.2668614
• Log P: -0.52930975
• Molar Refractivity: 74.6335 cm^3
• Polarizability: 29.025745 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: -0.64
• LOG S: -1.98
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3