1-[2-(3-chlorophenyl)ethyl]-4-{[(6-methylpyridin-2-yl)methyl]amino}pyrrolidin-2-one

• ChemBase ID: 533814
• Molecular Formular: C19H22ClN3O
• Molecular Mass: 343.85048
• Monoisotopic Mass: 343.14514002
• SMILES: N1(C(=O)CC(C1)NCc1nc(ccc1)C)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NCc1cccc(n1)C
• InChI: InChI=1S/C19H22ClN3O/c1-14-4-2-7-17(22-14)12-21-18-11-19(24)23(13-18)9-8-15-5-3-6-16(20)10-15/h2-7,10,18,21H,8-9,11-13H2,1H3
• InChIKey: OUYZTHRHZRFNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-chlorophenyl)ethyl]-4-{[(6-methylpyridin-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(3-chlorophenyl)ethyl]-4-{[(6-methylpyridin-2-yl)methyl]amino}pyrrolidin-2-one
• Synonyms: 1-[2-(3-chlorophenyl)ethyl]-4-{[(6-methyl-2-pyridinyl)methyl]amino}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44833127
• LogD (pH = 7.4): 2.0577853
• Log P: 2.387591
• Molar Refractivity: 95.4916 cm^3
• Polarizability: 37.542492 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.52
• LOG S: -3.57