5-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 370686
• Molecular Formular: C26H31FN2O5
• Molecular Mass: 470.5331432
• Monoisotopic Mass: 470.22170032
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C26H31FN2O5/c1-32-21-12-17(4-5-20(21)27)15-26(9-6-24(30)28-26)10-7-25(31)29-11-8-18-13-22(33-2)23(34-3)14-19(18)16-29/h4-5,12-14H,6-11,15-16H2,1-3H3,(H,28,30)
• InChIKey: SJQZUBVQVSTBQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
• Synonyms: 5-[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-3-oxopropyl]-5-(4-fluoro-3-methoxybenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.300008
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.495177
• LogD (pH = 7.4): 2.4951768
• Log P: 2.4951773
• Molar Refractivity: 125.8681 cm^3
• Polarizability: 48.388496 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -3.37
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5