4-[(2H-1,3-benzodioxol-4-ylmethyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-one

• ChemBase ID: 479489
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: N1(C(=O)CC(C1)NCc1c2OCOc2ccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NCc1cccc2c1OCO2
• InChI: InChI=1S/C21H22N2O3/c24-20-10-17(22-11-16-6-3-7-19-21(16)26-13-25-19)12-23(20)18-8-14-4-1-2-5-15(14)9-18/h1-7,17-18,22H,8-13H2
• InChIKey: DQKUPTQVILTIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2H-1,3-benzodioxol-4-ylmethyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[(2H-1,3-benzodioxol-4-ylmethyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-2-one
• Synonyms: 4-[(1,3-benzodioxol-4-ylmethyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17594816
• LogD (pH = 7.4): 1.8996878
• Log P: 2.5112658
• Molar Refractivity: 97.5211 cm^3
• Polarizability: 38.388 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -3.02
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4