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

• ChemBase编号: 526614
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N2-methyl-N1-[3-(2-methylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N2-methyl-N1-[3-(2-methylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
• 别名: N~2~-methyl-N~1~-(2'-methylbiphenyl-3-yl)pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.19762
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.99788
• LogD (pH = 7.4): 2.9978795
• Log P: 2.99788
• 摩尔折射率: 99.6583 cm^3
• 极化性: 38.749817 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.25
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3