3-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-6-methyl-2-(4-methylphenoxymethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 317021
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)COc1ccc(cc1)C)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: Cc1ccc(cc1)OCc1c(c(=O)cc(n1Cc1ccccn1)C)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C27H29N3O3/c1-18-6-10-23(11-7-18)33-17-24-26(27(32)30-15-20-8-9-22(30)14-20)25(31)13-19(2)29(24)16-21-5-3-4-12-28-21/h3-7,10-13,20,22H,8-9,14-17H2,1-2H3
• InChIKey: WFMBKGOBNWEOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-6-methyl-2-(4-methylphenoxymethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-6-methyl-2-(4-methylphenoxymethyl)-1-(pyridin-2-ylmethyl)pyridin-4-one
• Synonyms: 3-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-6-methyl-2-[(4-methylphenoxy)methyl]-1-(2-pyridinylmethyl)-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4617379
• LogD (pH = 7.4): 3.478883
• Log P: 3.4791064
• Molar Refractivity: 129.5697 cm^3
• Polarizability: 48.83355 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.08
• LOG S: -5.17
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6