N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-[(3-methylpyridin-2-yl)methyl]acetamide

• ChemBase ID: 421528
• Molecular Formular: C27H27N3O3
• Molecular Mass: 441.52158
• Monoisotopic Mass: 441.20524174
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1ncccc1C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1)Cc1ncccc1C
• InChI: InChI=1S/C27H27N3O3/c1-19-8-7-15-28-23(19)18-29(2)24(31)16-27(17-25(32)30(3)26(27)33)22-13-11-21(12-14-22)20-9-5-4-6-10-20/h4-15H,16-18H2,1-3H3
• InChIKey: BQBAMIZVDFCFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-[(3-methylpyridin-2-yl)methyl]acetamide
• IUPAC Traditional name: N-methyl-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-[(3-methylpyridin-2-yl)methyl]acetamide
• Synonyms: 2-[3-(4-biphenylyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.637491
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.919581
• LogD (pH = 7.4): 2.9758935
• Log P: 2.9766648
• Molar Refractivity: 126.3415 cm^3
• Polarizability: 50.072697 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -5.07
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6