1-benzyl-3-(2-methoxyphenyl)-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 847435
• Molecular Formular: C26H28N2O2S
• Molecular Mass: 432.57772
• Monoisotopic Mass: 432.18714915
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCSC1)c1c(OC)cccc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1c1cc2CN(CCc2n(c1=O)Cc1ccccc1)C1CCSC1
• InChI: InChI=1S/C26H28N2O2S/c1-30-25-10-6-5-9-22(25)23-15-20-17-27(21-12-14-31-18-21)13-11-24(20)28(26(23)29)16-19-7-3-2-4-8-19/h2-10,15,21H,11-14,16-18H2,1H3
• InChIKey: ICJABASFIYWSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2-methoxyphenyl)-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 1-benzyl-3-(2-methoxyphenyl)-6-(thiolan-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 1-benzyl-3-(2-methoxyphenyl)-6-(tetrahydro-3-thienyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.085927
• LogD (pH = 7.4): 2.8455524
• Log P: 3.5172567
• Molar Refractivity: 129.962 cm^3
• Polarizability: 49.594555 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.76
• LOG S: -4.95
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4