(2S,4S)-4-amino-N,N-diethyl-1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 827885
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: N1(C(=O)c2c(=O)[nH]c(cc2)C)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc([nH]c1=O)C)N)CC
• InChI: InChI=1S/C16H24N4O3/c1-4-19(5-2)16(23)13-8-11(17)9-20(13)15(22)12-7-6-10(3)18-14(12)21/h6-7,11,13H,4-5,8-9,17H2,1-3H3,(H,18,21)/t11-,13-/m0/s1
• InChIKey: FYOQAEJYZPOWCQ-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N,N-diethyl-1-[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.76199
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.2975903
• LogD (pH = 7.4): -3.0945957
• Log P: -1.4766037
• Molar Refractivity: 89.0134 cm^3
• Polarizability: 33.441914 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.7
• LOG S: -1.4
• Polar Surface Area: 99.5 Å^2
• Rotatable Bonds: 4