N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 325836
• Molecular Formular: C18H20FN3O2
• Molecular Mass: 329.3687032
• Monoisotopic Mass: 329.15395512
• SMILES: N1(C(=O)CC(NC(=O)c2[nH]cc(c2)C)C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C18H20FN3O2/c1-12-8-16(20-10-12)18(24)21-15-9-17(23)22(11-15)7-6-13-2-4-14(19)5-3-13/h2-5,8,10,15,20H,6-7,9,11H2,1H3,(H,21,24)
• InChIKey: BSMYGSAZECFREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1H-pyrrole-2-carboxamide
• Synonyms: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.737603
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9603527
• LogD (pH = 7.4): 1.9603528
• Log P: 1.9603528
• Molar Refractivity: 89.3954 cm^3
• Polarizability: 33.45238 Å^3
• Polar Surface Area: 65.2 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: 2.22
• LOG S: -3.5
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5