3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 586903
• Molecular Formular: C23H31N3O4
• Molecular Mass: 413.50994
• Monoisotopic Mass: 413.23145649
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1C2CC(C1)CC2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N(C1=O)CCN(C)C)CC(=O)N1CC2CC1CC2
• InChI: InChI=1S/C23H31N3O4/c1-24(2)9-10-25-20(27)13-23(22(25)29,17-5-4-6-19(12-17)30-3)14-21(28)26-15-16-7-8-18(26)11-16/h4-6,12,16,18H,7-11,13-15H2,1-3H3
• InChIKey: NJODJHOBJUASDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• Synonyms: 3-[2-(2-azabicyclo[2.2.1]hept-2-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.59387
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0050824
• LogD (pH = 7.4): -0.25822622
• Log P: 0.89029187
• Molar Refractivity: 113.2651 cm^3
• Polarizability: 44.1537 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.57
• LOG S: -2.4
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5