N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-(methylsulfanyl)propanamide

• ChemBase ID: 708837
• Molecular Formular: C15H19ClN2O2S
• Molecular Mass: 326.84156
• Monoisotopic Mass: 326.08557654
• SMILES: N1(C(=O)CC(C1)NC(=O)CCSC)Cc1c(Cl)cccc1
• Canonical SMILES: CSCCC(=O)NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C15H19ClN2O2S/c1-21-7-6-14(19)17-12-8-15(20)18(10-12)9-11-4-2-3-5-13(11)16/h2-5,12H,6-10H2,1H3,(H,17,19)
• InChIKey: DXSNQOAEKZYKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-(methylsulfanyl)propanamide
• Synonyms: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.798872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8236965
• LogD (pH = 7.4): 1.8236965
• Log P: 1.8236965
• Molar Refractivity: 85.962 cm^3
• Polarizability: 33.540672 Å^3
• Polar Surface Area: 49.41 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: 3.03
• LOG S: -3.29
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5