N2-[(4-methylphenyl)methyl]-N2-(2-methylpropyl)pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 844942
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(C(=O)N(Cc2ccc(cc2)C)CC(C)C)CCC1)C(=O)N
• Canonical SMILES: CC(CN(C(=O)C1CCCN1C(=O)N)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C18H27N3O2/c1-13(2)11-20(12-15-8-6-14(3)7-9-15)17(22)16-5-4-10-21(16)18(19)23/h6-9,13,16H,4-5,10-12H2,1-3H3,(H2,19,23)
• InChIKey: UWKZHRUBROOWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(4-methylphenyl)methyl]-N2-(2-methylpropyl)pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N2-[(4-methylphenyl)methyl]-N2-(2-methylpropyl)pyrrolidine-1,2-dicarboxamide
• 别名: N~2~-isobutyl-N~2~-(4-methylbenzyl)pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 16.016575
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3018625
• LogD (pH = 7.4): 2.3018625
• Log P: 2.3018625
• 摩尔折射率: 91.3205 cm^3
• 极化性: 35.170433 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.5
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5