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

• ChemBase ID: 605987
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: N1(C(=O)CC(C1)NCc1ncccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NCc1ccccn1
• InChI: InChI=1S/C19H21N3O/c23-19-11-17(21-12-16-7-3-4-8-20-16)13-22(19)18-9-14-5-1-2-6-15(14)10-18/h1-8,17-18,21H,9-13H2
• InChIKey: XIJWCXJTMCQNCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15626554
• LogD (pH = 7.4): 1.4390326
• Log P: 1.7518317
• Molar Refractivity: 89.0751 cm^3
• Polarizability: 35.035954 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -2.94
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4