3,4,4-trimethyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}pyrrolidin-3-ol

• ChemBase ID: 721099
• Molecular Formular: C20H24N2O2S
• Molecular Mass: 356.48176
• Monoisotopic Mass: 356.15584902
• SMILES: N1(C(=O)c2ccc(CSc3ncccc3)cc2)CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)c1ccc(cc1)CSc1ccccn1
• InChI: InChI=1S/C20H24N2O2S/c1-19(2)13-22(14-20(19,3)24)18(23)16-9-7-15(8-10-16)12-25-17-6-4-5-11-21-17/h4-11,24H,12-14H2,1-3H3
• InChIKey: CYILBDJMTSZMPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,4-trimethyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}pyrrolidin-3-ol
• IUPAC Traditional name: 3,4,4-trimethyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}pyrrolidin-3-ol
• Synonyms: 3,4,4-trimethyl-1-{4-[(pyridin-2-ylthio)methyl]benzoyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4040604
• LogD (pH = 7.4): 3.4072464
• Log P: 3.4072874
• Molar Refractivity: 102.7635 cm^3
• Polarizability: 39.53465 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -3.05
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4