3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-[2-(cyclohex-1-en-1-yl)ethyl]propanamide

• ChemBase ID: 852217
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1C(Cc2ccccc2)(CCC(=O)NCCC2=CCCCC2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccccc1)NCCC1=CCCCC1
• InChI: InChI=1S/C22H30N2O2/c25-20(23-16-13-18-7-3-1-4-8-18)11-14-22(15-12-21(26)24-22)17-19-9-5-2-6-10-19/h2,5-7,9-10H,1,3-4,8,11-17H2,(H,23,25)(H,24,26)
• InChIKey: YHYNJLSGNPHXKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.387447
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.91277
• LogD (pH = 7.4): 2.9127703
• Log P: 2.9127703
• Molar Refractivity: 104.7162 cm^3
• Polarizability: 40.513836 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.35
• LOG S: -3.35
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8