5-(3-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-oxopropyl)-5-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase ID: 621700
• Molecular Formular: C25H32N2O3S2
• Molecular Mass: 472.66318
• Monoisotopic Mass: 472.18543489
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)CCC(C(c2sccc2)O)CC1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N2CCC(CC2)C(c2cccs2)O)CCC(=O)N1
• InChI: InChI=1S/C25H32N2O3S2/c1-31-20-6-4-18(5-7-20)17-25(12-8-22(28)26-25)13-9-23(29)27-14-10-19(11-15-27)24(30)21-3-2-16-32-21/h2-7,16,19,24,30H,8-15,17H2,1H3,(H,26,28)
• InChIKey: YQUCQJFSGOBGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-oxopropyl)-5-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-(3-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-oxopropyl)-5-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-one
• Synonyms: 5-(3-{4-[hydroxy(2-thienyl)methyl]-1-piperidinyl}-3-oxopropyl)-5-[4-(methylthio)benzyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.657394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.165126
• LogD (pH = 7.4): 3.1651263
• Log P: 3.1651266
• Molar Refractivity: 130.8138 cm^3
• Polarizability: 50.82149 Å^3
• Polar Surface Area: 69.64 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: 2.23
• LOG S: -4.03
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7