5-[3-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-5-(furan-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 382098
• Molecular Formular: C21H23ClN2O3
• Molecular Mass: 386.87192
• Monoisotopic Mass: 386.13972029
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2occc2)Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCc2c(C1)cccc2Cl)Cc1ccco1
• InChI: InChI=1S/C21H23ClN2O3/c22-18-5-1-3-15-14-24(11-8-17(15)18)20(26)7-10-21(9-6-19(25)23-21)13-16-4-2-12-27-16/h1-5,12H,6-11,13-14H2,(H,23,25)
• InChIKey: AQRXFAUHAUJVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-5-(furan-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(furan-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 5-[3-(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)-3-oxopropyl]-5-(2-furylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.484583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2610788
• LogD (pH = 7.4): 2.2610788
• Log P: 2.261079
• Molar Refractivity: 103.5682 cm^3
• Polarizability: 39.89069 Å^3
• Polar Surface Area: 62.55 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: 2.39
• LOG S: -2.93
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5