3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-[2-(1H-indol-1-yl)ethyl]propanamide

• ChemBase ID: 789953
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: n1(ccc2c1cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccccc1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C24H27N3O2/c28-22(25-15-17-27-16-12-20-8-4-5-9-21(20)27)10-13-24(14-11-23(29)26-24)18-19-6-2-1-3-7-19/h1-9,12,16H,10-11,13-15,17-18H2,(H,25,28)(H,26,29)
• InChIKey: YAAGHUTXXHSZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-[2-(1H-indol-1-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-[2-(indol-1-yl)ethyl]propanamide
• Synonyms: 3-(2-benzyl-5-oxo-2-pyrrolidinyl)-N-[2-(1H-indol-1-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460283
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9616103
• LogD (pH = 7.4): 2.9616103
• Log P: 2.9616106
• Molar Refractivity: 113.5154 cm^3
• Polarizability: 45.25344 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.43
• LOG S: -3.88
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 8