N2-[2-(4-methylphenyl)propan-2-yl]pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 604930
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)N)C(C(=O)NC(c2ccc(cc2)C)(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)N)NC(c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C16H23N3O2/c1-11-6-8-12(9-7-11)16(2,3)18-14(20)13-5-4-10-19(13)15(17)21/h6-9,13H,4-5,10H2,1-3H3,(H2,17,21)(H,18,20)
• InChIKey: UBOFXNHCQICTEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.856961
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.531035
• LogD (pH = 7.4): 1.5310348
• Log P: 1.531035
• 摩尔折射率: 81.7366 cm^3
• 极化性: 31.48965 Å^3
• 极化表面积: 75.43 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: 0.23
• LOG S: -2.82
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3