N-(2-oxo-2-{2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethyl)acetamide

• ChemBase ID: 593286
• Molecular Formular: C17H23N3O3S2
• Molecular Mass: 381.51282
• Monoisotopic Mass: 381.11808361
• SMILES: c1(sc(C2N(C(=O)CNC(=O)C)CCC2)cc1)C(=O)N1CCSCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC1c1ccc(s1)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H23N3O3S2/c1-12(21)18-11-16(22)20-6-2-3-13(20)14-4-5-15(25-14)17(23)19-7-9-24-10-8-19/h4-5,13H,2-3,6-11H2,1H3,(H,18,21)
• InChIKey: WZKYSRRUNKVJSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxo-2-{2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-oxo-2-{2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethyl)acetamide
• Synonyms: N-(2-oxo-2-{2-[5-(4-thiomorpholinylcarbonyl)-2-thienyl]-1-pyrrolidinyl}ethyl)acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.405709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20629013
• LogD (pH = 7.4): 0.2062864
• Log P: 0.2062902
• Molar Refractivity: 99.7925 cm^3
• Polarizability: 38.032516 Å^3
• Polar Surface Area: 69.72 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: -0.16
• LOG S: -3.15
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4