1-{2-[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}pyrrolidin-2-one

• ChemBase ID: 692017
• Molecular Formular: C20H31N3O3S
• Molecular Mass: 393.54344
• Monoisotopic Mass: 393.20861287
• SMILES: N1(C(=O)CCC1)CCNCc1c(OCC(CN2CCSCC2)O)cccc1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCCN1CCCC1=O
• InChI: InChI=1S/C20H31N3O3S/c24-18(15-22-10-12-27-13-11-22)16-26-19-5-2-1-4-17(19)14-21-7-9-23-8-3-6-20(23)25/h1-2,4-5,18,21,24H,3,6-16H2
• InChIKey: YUNXHIGBYWZALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]ethyl}pyrrolidin-2-one
• Synonyms: 1-[2-({2-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]benzyl}amino)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078962
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.42106
• LogD (pH = 7.4): -0.9892247
• Log P: 0.59593356
• Molar Refractivity: 110.2965 cm^3
• Polarizability: 43.269928 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.38
• LOG S: -1.19
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 10