ethyl 5-{[2-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]methyl}furan-2-carboxylate

• ChemBase ID: 410671
• Molecular Formular: C22H25ClN2O6
• Molecular Mass: 448.8967
• Monoisotopic Mass: 448.14011421
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)Cc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CN1C(CCNCc2cc3OCOc3cc2Cl)CCC1=O
• InChI: InChI=1S/C22H25ClN2O6/c1-2-28-22(27)18-5-4-16(31-18)12-25-15(3-6-21(25)26)7-8-24-11-14-9-19-20(10-17(14)23)30-13-29-19/h4-5,9-10,15,24H,2-3,6-8,11-13H2,1H3
• InChIKey: HTVPOUSOPZURBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[2-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]methyl}furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-{[2-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]methyl}furan-2-carboxylate
• Synonyms: ethyl 5-{[2-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-5-oxo-1-pyrrolidinyl]methyl}-2-furoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5168448
• LogD (pH = 7.4): 1.0756732
• Log P: 2.4161472
• Molar Refractivity: 113.2538 cm^3
• Polarizability: 44.227547 Å^3
• Polar Surface Area: 90.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.1
• LOG S: -3.13
• Polar Surface Area: 90.24 Å^2
• Rotatable Bonds: 8