N-[2-(diethylamino)ethyl]-2-{1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methylacetamide

• ChemBase ID: 458831
• Molecular Formular: C23H35FN4O3
• Molecular Mass: 434.5474032
• Monoisotopic Mass: 434.26931922
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(CCN(CC)CC)C)c1cc(F)ccc1
• Canonical SMILES: CCN(CCN(C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1cccc(c1)F)C)CC
• InChI: InChI=1S/C23H35FN4O3/c1-6-27(7-2)13-12-26(5)20(29)16-23(18-9-8-10-19(24)15-18)17-21(30)28(22(23)31)14-11-25(3)4/h8-10,15H,6-7,11-14,16-17H2,1-5H3
• InChIKey: XWLJMOABIOSCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(diethylamino)ethyl]-2-{1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methylacetamide
• IUPAC Traditional name: N-[2-(diethylamino)ethyl]-2-{1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methylacetamide
• Synonyms: N-[2-(diethylamino)ethyl]-2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.593603
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.9816985
• LogD (pH = 7.4): -1.6478175
• Log P: 1.1213523
• Molar Refractivity: 119.9824 cm^3
• Polarizability: 46.121582 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.99
• LOG S: -1.74
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 7