N2-methyl-N1-[3-(2-methylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 526614
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: C(=O)(N1C(C(=O)NC)CCC1)Nc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: CNC(=O)C1CCCN1C(=O)Nc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C20H23N3O2/c1-14-7-3-4-10-17(14)15-8-5-9-16(13-15)22-20(25)23-12-6-11-18(23)19(24)21-2/h3-5,7-10,13,18H,6,11-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: RIKIQCYPTMGFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-methyl-N1-[3-(2-methylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N2-methyl-N1-[3-(2-methylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: N~2~-methyl-N~1~-(2'-methylbiphenyl-3-yl)pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.19762
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.99788
• LogD (pH = 7.4): 2.9978795
• Log P: 2.99788
• Molar Refractivity: 99.6583 cm^3
• Polarizability: 38.749817 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.86
• LOG S: -3.25
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3