3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione

• ChemBase ID: 341024
• Molecular Formular: C23H30FN3O3
• Molecular Mass: 415.5010032
• Monoisotopic Mass: 415.22712006
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1C2CC(C1)CCC2)c1cc(F)ccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CC2CC1CCC2)c1cccc(c1)F)C
• InChI: InChI=1S/C23H30FN3O3/c1-25(2)9-10-26-20(28)13-23(22(26)30,17-6-4-7-18(24)12-17)14-21(29)27-15-16-5-3-8-19(27)11-16/h4,6-7,12,16,19H,3,5,8-11,13-15H2,1-2H3
• InChIKey: KNEPDFRREBJKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)pyrrolidine-2,5-dione
• Synonyms: 3-[2-(6-azabicyclo[3.2.1]oct-6-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.593592
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2601408
• LogD (pH = 7.4): 0.48671564
• Log P: 1.6352338
• Molar Refractivity: 111.6193 cm^3
• Polarizability: 43.15249 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.35
• LOG S: -3.23
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5