N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 577128
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c1(C(=O)NC2CC(=O)N(C2)C2CCCCCC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C19H27N3O3/c1-12-9-16(23)18(13(2)20-12)19(25)21-14-10-17(24)22(11-14)15-7-5-3-4-6-8-15/h9,14-15H,3-8,10-11H2,1-2H3,(H,20,23)(H,21,25)
• InChIKey: UPDODYDYAUUHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.789965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.16936
• LogD (pH = 7.4): 1.1693436
• Log P: 1.1693605
• Molar Refractivity: 97.7638 cm^3
• Polarizability: 36.699272 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.85
• LOG S: -2.44
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 3