5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrrolidin-2-one

• ChemBase ID: 817448
• Molecular Formular: C23H25ClN4O3
• Molecular Mass: 440.9226
• Monoisotopic Mass: 440.16151836
• SMILES: c12nc(cn1ccc(c2)C)CN1C(=O)CCC1CCNCc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CN1C(CCNCc2cc3OCOc3cc2Cl)CCC1=O
• InChI: InChI=1S/C23H25ClN4O3/c1-15-5-7-27-12-17(26-22(27)8-15)13-28-18(2-3-23(28)29)4-6-25-11-16-9-20-21(10-19(16)24)31-14-30-20/h5,7-10,12,18,25H,2-4,6,11,13-14H2,1H3
• InChIKey: UCBSNDRCKQXINL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrrolidin-2-one
• Synonyms: 5-(2-{[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino}ethyl)-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0275605
• LogD (pH = 7.4): 1.101466
• Log P: 2.4568114
• Molar Refractivity: 118.6089 cm^3
• Polarizability: 45.730556 Å^3
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.99
• LOG S: -3.36
• Polar Surface Area: 68.1 Å^2
• Rotatable Bonds: 7