N3-cycloheptyl-1-cyclopropyl-N5-(1-methoxybutan-2-yl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 750872
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)CC
• InChI: InChI=1S/C22H33N3O4/c1-3-15(14-29-2)23-21(27)18-12-25(17-10-11-17)13-19(20(18)26)22(28)24-16-8-6-4-5-7-9-16/h12-13,15-17H,3-11,14H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: GUFUTMHECMNCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cycloheptyl-1-cyclopropyl-N5-(1-methoxybutan-2-yl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cycloheptyl-1-cyclopropyl-N5-(1-methoxybutan-2-yl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-cycloheptyl-1-cyclopropyl-N'-[1-(methoxymethyl)propyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.053748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2662776
• LogD (pH = 7.4): 2.2662783
• Log P: 2.2662783
• Molar Refractivity: 111.3102 cm^3
• Polarizability: 42.922386 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -5.36
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6