3-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase ID: 495289
• Molecular Formular: C29H28FN3O3
• Molecular Mass: 485.5493232
• Monoisotopic Mass: 485.21146999
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2ccc(cc2)F)CCC1)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C29H28FN3O3/c1-20-6-2-3-8-24(20)29(17-27(35)33(28(29)36)19-21-7-4-14-31-18-21)16-26(34)32-15-5-9-25(32)22-10-12-23(30)13-11-22/h2-4,6-8,10-14,18,25H,5,9,15-17,19H2,1H3
• InChIKey: MSCDTFJYSKQQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• Synonyms: 3-{2-[2-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-3-(2-methylphenyl)-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.557644
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5089288
• LogD (pH = 7.4): 3.5797052
• Log P: 3.580707
• Molar Refractivity: 133.7677 cm^3
• Polarizability: 51.323776 Å^3
• Polar Surface Area: 70.58 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: 3.38
• LOG S: -5.72
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6