2-(2-oxopyrrolidin-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 666565
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(c2c(CNC(=O)CN3C(=O)CCC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CN1CCCC1=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4O2/c26-19(15-24-11-4-8-20(24)27)23-13-17-7-3-10-22-21(17)25-12-9-16-5-1-2-6-18(16)14-25/h1-3,5-7,10H,4,8-9,11-15H2,(H,23,26)
• InChIKey: GPZCUBPXTHOOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxopyrrolidin-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)acetamide
• Synonyms: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-2-(2-oxo-1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.161445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85024023
• LogD (pH = 7.4): 1.4907068
• Log P: 1.5124472
• Molar Refractivity: 105.0781 cm^3
• Polarizability: 39.454643 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.42
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5