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

• ChemBase ID: 320406
• Molecular Formular: C22H25ClN2O3
• Molecular Mass: 400.8985
• Monoisotopic Mass: 400.15537035
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1C(CCNCc2cc3OCOc3cc2Cl)CCC1=O
• InChI: InChI=1S/C22H25ClN2O3/c1-15-3-2-4-16(9-15)13-25-18(5-6-22(25)26)7-8-24-12-17-10-20-21(11-19(17)23)28-14-27-20/h2-4,9-11,18,24H,5-8,12-14H2,1H3
• InChIKey: CPGNLHSLQWQFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65604365
• LogD (pH = 7.4): 2.2485614
• Log P: 3.589036
• Molar Refractivity: 109.2527 cm^3
• Polarizability: 42.752945 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.92
• LOG S: -3.14
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7