4-(2-methylpropyl)-1-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 684444
• Molecular Formular: C19H33N3O2S
• Molecular Mass: 367.54922
• Monoisotopic Mass: 367.22934831
• SMILES: N1(C(=O)CC(C1)CC(C)C)CC(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CC(CC1CN(C(=O)C1)CC(=O)N1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C19H33N3O2S/c1-15(2)11-16-12-18(23)22(13-16)14-19(24)21-5-3-17(4-6-21)20-7-9-25-10-8-20/h15-17H,3-14H2,1-2H3
• InChIKey: IBZGSAWOCKPBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropyl)-1-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 4-(2-methylpropyl)-1-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}pyrrolidin-2-one
• Synonyms: 4-isobutyl-1-{2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.47775
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2695696
• LogD (pH = 7.4): -0.5406288
• Log P: 0.6915537
• Molar Refractivity: 103.8882 cm^3
• Polarizability: 40.54604 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.67
• LOG S: -3.31
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5