5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 567785
• Molecular Formular: C26H28N4O4S
• Molecular Mass: 492.58992
• Monoisotopic Mass: 492.1831264
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)c1nc2c(s1)cccc2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H28N4O4S/c31-23-7-9-26(28-23,16-18-5-6-20-21(15-18)34-17-33-20)10-8-24(32)29-11-13-30(14-12-29)25-27-19-3-1-2-4-22(19)35-25/h1-6,15H,7-14,16-17H2,(H,28,31)
• InChIKey: BOWWYLHWCOJBCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-5-{3-[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-3-oxopropyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.734177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2466238
• LogD (pH = 7.4): 3.2470708
• Log P: 3.2470767
• Molar Refractivity: 131.1994 cm^3
• Polarizability: 51.87881 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.68
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 6