N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 750760
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1c(=O)cccc1C)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C20H24N4O3/c1-15-5-2-7-18(25)24(15)10-4-9-22-20(27)17-11-19(26)23(14-17)13-16-6-3-8-21-12-16/h2-3,5-8,12,17H,4,9-11,13-14H2,1H3,(H,22,27)
• InChIKey: JWASEBNKNLGYBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.428103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.794976
• LogD (pH = 7.4): -0.7237113
• Log P: -0.72270167
• Molar Refractivity: 104.0726 cm^3
• Polarizability: 38.753483 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.95
• LOG S: -1.08
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7