N-(4-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]acetamido}phenyl)-N-methylacetamide

• ChemBase ID: 774253
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C1(c2c(C)cccc2)(CN(CC(=O)Nc2ccc(N(C(=O)C)C)cc2)CC1)O
• Canonical SMILES: O=C(Nc1ccc(cc1)N(C(=O)C)C)CN1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C22H27N3O3/c1-16-6-4-5-7-20(16)22(28)12-13-25(15-22)14-21(27)23-18-8-10-19(11-9-18)24(3)17(2)26/h4-11,28H,12-15H2,1-3H3,(H,23,27)
• InChIKey: ZNUFHHJXBYEZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]acetamido}phenyl)-N-methylacetamide
• IUPAC Traditional name: N-(4-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]acetamido}phenyl)-N-methylacetamide
• Synonyms: N-{4-[acetyl(methyl)amino]phenyl}-2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.333534
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.044454012
• LogD (pH = 7.4): 1.4246649
• Log P: 1.6239942
• Molar Refractivity: 110.7312 cm^3
• Polarizability: 42.0635 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.64
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5