1-tert-butyl-N-[3-(1H-indol-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 536660
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1ccc2c1cccc2)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C20H27N3O2/c1-20(2,3)23-14-16(13-18(23)24)19(25)21-10-6-11-22-12-9-15-7-4-5-8-17(15)22/h4-5,7-9,12,16H,6,10-11,13-14H2,1-3H3,(H,21,25)
• InChIKey: KYGRDIKISLHGFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-N-[3-(1H-indol-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-N-[3-(indol-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-N-[3-(1H-indol-1-yl)propyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.01393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6775304
• LogD (pH = 7.4): 1.6775305
• Log P: 1.6775305
• Molar Refractivity: 98.7026 cm^3
• Polarizability: 39.32409 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.15
• LOG S: -3.53
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6