5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[3-(pyridin-4-yl)propyl]pyrrolidin-2-one

• ChemBase ID: 513151
• Molecular Formular: C22H26ClN3O3
• Molecular Mass: 415.91314
• Monoisotopic Mass: 415.16626939
• SMILES: N1(C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl)CCCc1ccncc1
• Canonical SMILES: O=C1CCC(N1CCCc1ccncc1)CCNCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H26ClN3O3/c23-19-13-21-20(28-15-29-21)12-17(19)14-25-10-7-18-3-4-22(27)26(18)11-1-2-16-5-8-24-9-6-16/h5-6,8-9,12-13,18,25H,1-4,7,10-11,14-15H2
• InChIKey: URVPQDOWKBGPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[3-(pyridin-4-yl)propyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[3-(pyridin-4-yl)propyl]pyrrolidin-2-one
• Synonyms: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[3-(4-pyridinyl)propyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4585252
• LogD (pH = 7.4): 1.2489456
• Log P: 2.591172
• Molar Refractivity: 111.4106 cm^3
• Polarizability: 43.783855 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -2.75
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 9