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

• ChemBase ID: 360282
• Molecular Formular: C28H28FN3O3
• Molecular Mass: 473.5386232
• Monoisotopic Mass: 473.21146999
• SMILES: [nH]1c(cc2c1ccc(c2)F)CNC(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NCc2[nH]c3c(c2)cc(cc3)F)CCC(=O)N1
• InChI: InChI=1S/C28H28FN3O3/c1-35-25-9-6-18(22-4-2-3-5-23(22)25)16-28(13-11-27(34)32-28)12-10-26(33)30-17-21-15-19-14-20(29)7-8-24(19)31-21/h2-9,14-15,31H,10-13,16-17H2,1H3,(H,30,33)(H,32,34)
• InChIKey: JJNZVDUJKBBTAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.214272
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.555195
• LogD (pH = 7.4): 3.555195
• Log P: 3.555195
• Molar Refractivity: 132.1496 cm^3
• Polarizability: 53.059753 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: 4.0
• LOG S: -4.71
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 7