1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase ID: 357853
• Molecular Formular: C20H26FN3O3
• Molecular Mass: 375.4371432
• Monoisotopic Mass: 375.19581993
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCCC1)c1cc(F)ccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C20H26FN3O3/c1-22(2)10-11-24-18(26)14-20(19(24)27,15-6-5-7-16(21)12-15)13-17(25)23-8-3-4-9-23/h5-7,12H,3-4,8-11,13-14H2,1-2H3
• InChIKey: QOZXZJKQFUCLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrrolidine-2,5-dione
• Synonyms: 1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 18.593597
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1004848
• LogD (pH = 7.4): -0.3536287
• Log P: 0.7948894
• Molar Refractivity: 100.0071 cm^3
• Polarizability: 38.36943 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 1.48
• LOG S: -2.47