N'-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)ethanediamide

• ChemBase ID: 395767
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: C(=O)(C(=O)N)NCC1CN(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: NC(=O)C(=O)NCC1CCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H23N3O2/c1-11-3-4-13(7-12(11)2)9-19-6-5-14(10-19)8-18-16(21)15(17)20/h3-4,7,14H,5-6,8-10H2,1-2H3,(H2,17,20)(H,18,21)
• InChIKey: QLBVPXLFJWMZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)ethanediamide
• IUPAC Traditional name: N'-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)ethanediamide
• Synonyms: N-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.350012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0946496
• LogD (pH = 7.4): -0.58703136
• Log P: 1.18175
• Molar Refractivity: 83.244 cm^3
• Polarizability: 31.801125 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.16
• LOG S: -2.3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5