(2S,4S)-4-amino-1-(6-oxo-1,6-dihydropyridine-2-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 840291
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: N1(C(=O)c2[nH]c(=O)ccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc(=O)[nH]1)N)C
• InChI: InChI=1S/C14H20N4O3/c1-8(2)16-13(20)11-6-9(15)7-18(11)14(21)10-4-3-5-12(19)17-10/h3-5,8-9,11H,6-7,15H2,1-2H3,(H,16,20)(H,17,19)/t9-,11-/m0/s1
• InChIKey: UBCWIYPBLUCLRD-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(6-oxo-1,6-dihydropyridine-2-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-(6-oxo-1H-pyridine-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-isopropyl-1-[(6-oxo-1,6-dihydropyridin-2-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.710646
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.6190825
• LogD (pH = 7.4): -3.4028661
• Log P: -2.1380498
• Molar Refractivity: 79.1988 cm^3
• Polarizability: 29.775434 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -2.74
• LOG S: -0.3
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 3