6-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 347889
• Molecular Formular: C26H29N3O
• Molecular Mass: 399.52796
• Monoisotopic Mass: 399.23106256
• SMILES: n1(c2c(cc(c1=O)Cc1c(C)cccc1)CN(CC2)CC1CC1)Cc1ncccc1
• Canonical SMILES: Cc1ccccc1Cc1cc2CN(CCc2n(c1=O)Cc1ccccn1)CC1CC1
• InChI: InChI=1S/C26H29N3O/c1-19-6-2-3-7-21(19)14-22-15-23-17-28(16-20-9-10-20)13-11-25(23)29(26(22)30)18-24-8-4-5-12-27-24/h2-8,12,15,20H,9-11,13-14,16-18H2,1H3
• InChIKey: CEFVIRHNHGUPPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 6-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 6-(cyclopropylmethyl)-3-(2-methylbenzyl)-1-(2-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.67631066
• LogD (pH = 7.4): 2.4508173
• Log P: 3.5017686
• Molar Refractivity: 122.6622 cm^3
• Polarizability: 46.664845 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.79
• LOG S: -4.32
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6