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

• ChemBase ID: 332994
• Molecular Formular: C19H25ClN2O5
• Molecular Mass: 396.8652
• Monoisotopic Mass: 396.14519959
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCN1C(CCNCc2cc3OCOc3cc2Cl)CCC1=O
• InChI: InChI=1S/C19H25ClN2O5/c1-2-25-19(24)6-8-22-14(3-4-18(22)23)5-7-21-11-13-9-16-17(10-15(13)20)27-12-26-16/h9-10,14,21H,2-8,11-12H2,1H3
• InChIKey: IOOZANHJVRZWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3641574
• LogD (pH = 7.4): 0.22835648
• Log P: 1.5688394
• Molar Refractivity: 99.9006 cm^3
• Polarizability: 39.608322 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.97
• LOG S: -2.27
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8