1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-2-one

• ChemBase ID: 551571
• Molecular Formular: C18H16ClNO3
• Molecular Mass: 329.77754
• Monoisotopic Mass: 329.08187106
• SMILES: N1(C(=O)CC(C1)c1ccccc1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1CC(CN1Cc1cc2OCOc2cc1Cl)c1ccccc1
• InChI: InChI=1S/C18H16ClNO3/c19-15-8-17-16(22-11-23-17)6-14(15)10-20-9-13(7-18(20)21)12-4-2-1-3-5-12/h1-6,8,13H,7,9-11H2
• InChIKey: SKGDOVOARNIIOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-2-one
• IUPAC Traditional name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-2-one
• Synonyms: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0945947
• LogD (pH = 7.4): 3.0945947
• Log P: 3.0945947
• Molar Refractivity: 86.9055 cm^3
• Polarizability: 33.949886 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.51
• LOG S: -4.6
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3