1-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 686355
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H24N2O4/c1-14-5-4-6-20(24)22(14)10-8-19(23)21-9-7-15-11-17(25-2)18(26-3)12-16(15)13-21/h4-6,11-12H,7-10,13H2,1-3H3
• InChIKey: JTYJMCGUUUCFNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-methylpyridin-2-one
• Synonyms: 1-[3-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2470353
• LogD (pH = 7.4): 1.2470354
• Log P: 1.2470354
• Molar Refractivity: 102.0093 cm^3
• Polarizability: 37.944054 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -3.37
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5