3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase ID: 697964
• Molecular Formular: C23H23N3O4S2
• Molecular Mass: 469.57642
• Monoisotopic Mass: 469.11299823
• SMILES: c1(nc(cs1)CNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(OCO2)cc1)c1sccc1
• Canonical SMILES: O=C(NCc1csc(n1)c1cccs1)CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23N3O4S2/c27-20(24-12-16-13-32-22(25-16)19-2-1-9-31-19)5-7-23(8-6-21(28)26-23)11-15-3-4-17-18(10-15)30-14-29-17/h1-4,9-10,13H,5-8,11-12,14H2,(H,24,27)(H,26,28)
• InChIKey: FPPZRWYGFQEVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• Synonyms: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.660476
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7273145
• LogD (pH = 7.4): 2.7273405
• Log P: 2.727341
• Molar Refractivity: 130.5004 cm^3
• Polarizability: 47.427002 Å^3
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.51
• LOG S: -3.65
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 8