N-cyclohexyl-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-(prop-2-yn-1-yl)propanamide

• ChemBase ID: 316033
• Molecular Formular: C24H32N2O2S
• Molecular Mass: 412.58808
• Monoisotopic Mass: 412.21844927
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)N(C2CCCCC2)CC#C)CCC1=O
• Canonical SMILES: C#CCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)SC)C1CCCCC1
• InChI: InChI=1S/C24H32N2O2S/c1-3-17-26(20-7-5-4-6-8-20)23(28)14-16-24(15-13-22(27)25-24)18-19-9-11-21(29-2)12-10-19/h1,9-12,20H,4-8,13-18H2,2H3,(H,25,27)
• InChIKey: KIMOMZFKEDAJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-(prop-2-yn-1-yl)propanamide
• IUPAC Traditional name: N-cyclohexyl-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-(prop-2-yn-1-yl)propanamide
• Synonyms: N-cyclohexyl-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}-N-2-propyn-1-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7166977
• LogD (pH = 7.4): 3.7166982
• Log P: 3.7166984
• Molar Refractivity: 119.6932 cm^3
• Polarizability: 46.379963 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.19
• LOG S: -3.54
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8