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

• ChemBase ID: 717832
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: N1(C(=O)CC(C1)NCc1nc[nH]c1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NCc1c[nH]cn1
• InChI: InChI=1S/C17H20N4O/c22-17-7-14(19-9-15-8-18-11-20-15)10-21(17)16-5-12-3-1-2-4-13(12)6-16/h1-4,8,11,14,16,19H,5-7,9-10H2,(H,18,20)
• InChIKey: WQYXTPJCDNZXCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.911479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.92850256
• LogD (pH = 7.4): 0.532543
• Log P: 0.8510341
• Molar Refractivity: 84.1868 cm^3
• Polarizability: 32.739727 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.6
• LOG S: -2.16
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4