6-[(3,3-diethylpyrrolidin-1-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 325022
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(CC1)(CC)CC)C(=O)NCC1OCCOC1
• Canonical SMILES: CCC1(CC)CCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C20H31N3O4/c1-3-20(4-2)7-8-23(14-20)12-15-5-6-17(19(25)22-15)18(24)21-11-16-13-26-9-10-27-16/h5-6,16H,3-4,7-14H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: BZXIFDDPTRMXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3,3-diethylpyrrolidin-1-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-[(3,3-diethylpyrrolidin-1-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-[(3,3-diethylpyrrolidin-1-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.193185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2141323
• LogD (pH = 7.4): -0.47784927
• Log P: 0.5457942
• Molar Refractivity: 105.329 cm^3
• Polarizability: 40.24594 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.49
• LOG S: -2.37
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 7