4-({[(5-chlorofuran-2-yl)methyl](methyl)amino}methyl)-1-cyclopentylpyrrolidin-2-one

• ChemBase ID: 594487
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: N1(C(=O)CC(C1)CN(Cc1oc(cc1)Cl)C)C1CCCC1
• Canonical SMILES: CN(Cc1ccc(o1)Cl)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C16H23ClN2O2/c1-18(11-14-6-7-15(17)21-14)9-12-8-16(20)19(10-12)13-4-2-3-5-13/h6-7,12-13H,2-5,8-11H2,1H3
• InChIKey: ZGBWVSHGVMVNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(5-chlorofuran-2-yl)methyl](methyl)amino}methyl)-1-cyclopentylpyrrolidin-2-one
• IUPAC Traditional name: 4-({[(5-chlorofuran-2-yl)methyl](methyl)amino}methyl)-1-cyclopentylpyrrolidin-2-one
• Synonyms: 4-{[[(5-chloro-2-furyl)methyl](methyl)amino]methyl}-1-cyclopentylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0994612
• LogD (pH = 7.4): 0.6506797
• Log P: 1.7811412
• Molar Refractivity: 83.4055 cm^3
• Polarizability: 32.536457 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -3.84
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5