(2S,4R)-N,N-diethyl-1-methyl-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 835876
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)Cn1c(=O)cccc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cn1ccccc1=O)CC
• InChI: InChI=1S/C17H26N4O3/c1-4-20(5-2)17(24)14-10-13(11-19(14)3)18-15(22)12-21-9-7-6-8-16(21)23/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: MYPUULQPRHHJKS-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-1-methyl-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-1-methyl-4-[2-(2-oxopyridin-1-yl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-1-methyl-4-{[(2-oxopyridin-1(2H)-yl)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.380527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.417473
• LogD (pH = 7.4): -1.0162787
• Log P: -0.8539339
• Molar Refractivity: 93.2739 cm^3
• Polarizability: 35.276993 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.12
• LOG S: -1.99
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 6