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

• ChemBase ID: 510389
• Molecular Formular: C18H25ClN2O4
• Molecular Mass: 368.8551
• Monoisotopic Mass: 368.15028497
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)CC(O)CC
• Canonical SMILES: CCC(CN1C(CCNCc2cc3OCOc3cc2Cl)CCC1=O)O
• InChI: InChI=1S/C18H25ClN2O4/c1-2-14(22)10-21-13(3-4-18(21)23)5-6-20-9-12-7-16-17(8-15(12)19)25-11-24-16/h7-8,13-14,20,22H,2-6,9-11H2,1H3
• InChIKey: MXRSBBFBAZZVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-(2-hydroxybutyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-(2-hydroxybutyl)pyrrolidin-2-one
• Synonyms: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-(2-hydroxybutyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.878248
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3328599
• LogD (pH = 7.4): 0.2596543
• Log P: 1.6001369
• Molar Refractivity: 94.834 cm^3
• Polarizability: 37.588886 Å^3
• Polar Surface Area: 71.03 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: 2.38
• LOG S: -1.32
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7