N-[(3R,5S)-1-acetyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 432135
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cc(=O)n(cc2)CC)C1)C(=O)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C)NC(=O)c1ccn(c(=O)c1)CC)CC
• InChI: InChI=1S/C19H28N4O4/c1-5-21(6-2)19(27)16-11-15(12-23(16)13(4)24)20-18(26)14-8-9-22(7-3)17(25)10-14/h8-10,15-16H,5-7,11-12H2,1-4H3,(H,20,26)/t15-,16+/m1/s1
• InChIKey: WXSKPTSLCWCSDY-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-1-acetyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-1-acetyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-ethyl-2-oxopyridine-4-carboxamide
• Synonyms: N-{(3R,5S)-1-acetyl-5-[(diethylamino)carbonyl]pyrrolidin-3-yl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3131617
• LogD (pH = 7.4): -1.313161
• Log P: -1.313161
• Molar Refractivity: 102.2083 cm^3
• Polarizability: 38.675438 Å^3
• Polar Surface Area: 90.03 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: -1.3
• LOG S: -2.14
• Polar Surface Area: 91.72 Å^2
• Rotatable Bonds: 6