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

• ChemBase ID: 526909
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1c(=O)cccc1C)Cc1ncccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C20H24N4O3/c1-15-6-4-8-18(25)24(15)11-5-10-22-20(27)16-12-19(26)23(13-16)14-17-7-2-3-9-21-17/h2-4,6-9,16H,5,10-14H2,1H3,(H,22,27)
• InChIKey: TXBGJYOHDGHGBG-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-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.433964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65891606
• LogD (pH = 7.4): -0.6414573
• Log P: -0.64122975
• Molar Refractivity: 103.5504 cm^3
• Polarizability: 38.754314 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