(2S,4R)-4-amino-1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 786417
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(C)c(n(c1=O)C)CC)N
• InChI: InChI=1S/C16H24N4O3/c1-5-12-9(2)6-11(15(22)19(12)4)16(23)20-8-10(17)7-13(20)14(21)18-3/h6,10,13H,5,7-8,17H2,1-4H3,(H,18,21)/t10-,13+/m1/s1
• InChIKey: WUNIZCOMYAIJJZ-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4708805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.245603
• LogD (pH = 7.4): -3.0435395
• Log P: -1.305962
• Molar Refractivity: 88.3222 cm^3
• Polarizability: 33.441914 Å^3
• Polar Surface Area: 95.74 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: -1.42
• LOG S: -1.63
• Polar Surface Area: 97.43 Å^2
• Rotatable Bonds: 3