N-({1-[(1-acetamido-2,5-dimethyl-1H-pyrrol-3-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide

• ChemBase ID: 697890
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: n1(c(c(cc1C)CN1CC(CNC(=O)C(C)(C)C)CC1)C)NC(=O)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)CN1CCC(C1)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C19H32N4O2/c1-13-9-17(14(2)23(13)21-15(3)24)12-22-8-7-16(11-22)10-20-18(25)19(4,5)6/h9,16H,7-8,10-12H2,1-6H3,(H,20,25)(H,21,24)
• InChIKey: XXXAVHJKUFRREH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-acetamido-2,5-dimethyl-1H-pyrrol-3-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-({1-[(1-acetamido-2,5-dimethylpyrrol-3-yl)methyl]pyrrolidin-3-yl}methyl)-2,2-dimethylpropanamide
• Synonyms: N-[(1-{[1-(acetylamino)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}pyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.822882
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0629623
• LogD (pH = 7.4): -0.386455
• Log P: 1.0222263
• Molar Refractivity: 102.5817 cm^3
• Polarizability: 38.706276 Å^3
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.93
• LOG S: -3.39
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 6