1-[(3-fluorophenyl)methyl]-4-{[(3-methyl-1H-indol-2-yl)methyl]amino}pyrrolidin-2-one

• ChemBase ID: 823876
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: N1(C(=O)CC(C1)NCc1[nH]c2c(c1C)cccc2)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NCc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C21H22FN3O/c1-14-18-7-2-3-8-19(18)24-20(14)11-23-17-10-21(26)25(13-17)12-15-5-4-6-16(22)9-15/h2-9,17,23-24H,10-13H2,1H3
• InChIKey: ZSUOULMOZQFHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-{[(3-methyl-1H-indol-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-{[(3-methyl-1H-indol-2-yl)methyl]amino}pyrrolidin-2-one
• Synonyms: 1-(3-fluorobenzyl)-4-{[(3-methyl-1H-indol-2-yl)methyl]amino}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.77138
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4982452
• LogD (pH = 7.4): 2.2133737
• Log P: 3.1746018
• Molar Refractivity: 100.241 cm^3
• Polarizability: 39.593197 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.96
• LOG S: -3.68
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5