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

• ChemBase ID: 473324
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: N1(Cc2cc(ccc2)C)CC(CNC(=O)Cc2cn(cc2)C)CC1
• Canonical SMILES: O=C(Cc1ccn(c1)C)NCC1CCN(C1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H27N3O/c1-16-4-3-5-17(10-16)14-23-9-7-19(15-23)12-21-20(24)11-18-6-8-22(2)13-18/h3-6,8,10,13,19H,7,9,11-12,14-15H2,1-2H3,(H,21,24)
• InChIKey: HZHNZSBFAIHOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-3-yl)-N-({1-[(3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[(3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(1-methylpyrrol-3-yl)acetamide
• Synonyms: N-{[1-(3-methylbenzyl)pyrrolidin-3-yl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.087826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6237381
• LogD (pH = 7.4): 0.8826071
• Log P: 2.653577
• Molar Refractivity: 98.9631 cm^3
• Polarizability: 37.903057 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.85
• LOG S: -3.15
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 6