N-[(5-fluoro-1H-indol-2-yl)methyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 373437
• Molecular Formular: C24H25F2N3O3
• Molecular Mass: 441.4704064
• Monoisotopic Mass: 441.18639812
• SMILES: [nH]1c(cc2c1ccc(c2)F)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCc2[nH]c3c(c2)cc(cc3)F)CCC(=O)N1
• InChI: InChI=1S/C24H25F2N3O3/c1-32-21-10-15(2-4-19(21)26)13-24(9-7-23(31)29-24)8-6-22(30)27-14-18-12-16-11-17(25)3-5-20(16)28-18/h2-5,10-12,28H,6-9,13-14H2,1H3,(H,27,30)(H,29,31)
• InChIKey: YLCDZSRPNYNXGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-1H-indol-2-yl)methyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-[(5-fluoro-1H-indol-2-yl)methyl]-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-[(5-fluoro-1H-indol-2-yl)methyl]-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.438512
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7084203
• LogD (pH = 7.4): 2.70842
• Log P: 2.7084203
• Molar Refractivity: 115.9158 cm^3
• Polarizability: 45.237007 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.91
• LOG S: -4.08
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 7