5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 436944
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(c1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C29H35N3O4/c1-36-26-10-6-5-9-22(26)17-31-18-24(28(34)30-14-13-20-7-3-2-4-8-20)27(33)25(19-31)29(35)32-16-21-11-12-23(32)15-21/h5-7,9-10,18-19,21,23H,2-4,8,11-17H2,1H3,(H,30,34)
• InChIKey: HMTUKVKWTCLQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyridine-3-carboxamide
• Synonyms: 5-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-1-(2-methoxybenzyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3321214
• LogD (pH = 7.4): 3.3321223
• Log P: 3.3321226
• Molar Refractivity: 140.2952 cm^3
• Polarizability: 53.346996 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -7.24
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 7