1-[2-(3-chlorophenyl)ethyl]-4-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}pyrrolidin-2-one

• ChemBase ID: 631518
• Molecular Formular: C17H21ClN4O
• Molecular Mass: 332.82784
• Monoisotopic Mass: 332.14038899
• SMILES: N1(C(=O)CC(C1)NCc1c(nc[nH]1)C)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NCc1[nH]cnc1C
• InChI: InChI=1S/C17H21ClN4O/c1-12-16(21-11-20-12)9-19-15-8-17(23)22(10-15)6-5-13-3-2-4-14(18)7-13/h2-4,7,11,15,19H,5-6,8-10H2,1H3,(H,20,21)
• InChIKey: LFTSGSLFJADNKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-chlorophenyl)ethyl]-4-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(3-chlorophenyl)ethyl]-4-{[(5-methyl-3H-imidazol-4-yl)methyl]amino}pyrrolidin-2-one
• Synonyms: 1-[2-(3-chlorophenyl)ethyl]-4-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.060383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1192948
• LogD (pH = 7.4): 0.78151673
• Log P: 1.3253226
• Molar Refractivity: 91.003 cm^3
• Polarizability: 35.26464 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.56
• LOG S: -2.77