N-(5-hydroxyadamantan-2-yl)-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide

• ChemBase ID: 344037
• Molecular Formular: C25H34N2O3S
• Molecular Mass: 442.61406
• Monoisotopic Mass: 442.22901396
• SMILES: C1(C2CC3(CC1CC(C2)C3)O)NC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NC2C3CC4CC2CC(C3)(C4)O)CCC(=O)N1
• InChI: InChI=1S/C25H34N2O3S/c1-31-20-4-2-16(3-5-20)12-24(9-7-22(29)27-24)8-6-21(28)26-23-18-10-17-11-19(23)15-25(30,13-17)14-18/h2-5,17-19,23,30H,6-15H2,1H3,(H,26,28)(H,27,29)
• InChIKey: DNRCXNKXLZYRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-hydroxyadamantan-2-yl)-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• IUPAC Traditional name: N-(5-hydroxyadamantan-2-yl)-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• Synonyms: N-(5-hydroxy-2-adamantyl)-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.093151
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3262632
• LogD (pH = 7.4): 2.326264
• Log P: 2.326264
• Molar Refractivity: 123.3344 cm^3
• Polarizability: 48.482475 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.78
• LOG S: -3.94
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6