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

• ChemBase ID: 688261
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: N1(C(=O)c2ccncc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccncc1)N)C
• InChI: InChI=1S/C14H20N4O2/c1-9(2)17-13(19)12-7-11(15)8-18(12)14(20)10-3-5-16-6-4-10/h3-6,9,11-12H,7-8,15H2,1-2H3,(H,17,19)/t11-,12-/m0/s1
• InChIKey: LBOJMMKRPSPFAU-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.942564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8574991
• LogD (pH = 7.4): -2.6527722
• Log P: -0.9151601
• Molar Refractivity: 75.0055 cm^3
• Polarizability: 29.020266 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