2-(methylamino)-N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase ID: 447279
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: N1(c2c(C)cccc2)CC(CNC(=O)CNC)CC1
• Canonical SMILES: CNCC(=O)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C15H23N3O/c1-12-5-3-4-6-14(12)18-8-7-13(11-18)9-17-15(19)10-16-2/h3-6,13,16H,7-11H2,1-2H3,(H,17,19)
• InChIKey: SPHKTAPPNGIYTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(methylamino)-N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}acetamide
• Synonyms: N~2~-methyl-N~1~-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.011614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0014846
• LogD (pH = 7.4): -0.22756748
• Log P: 1.1907748
• Molar Refractivity: 78.6059 cm^3
• Polarizability: 29.973509 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.82
• LOG S: -1.81
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5