5-oxo-1-(pyridin-4-ylmethyl)-N-[2-(2,4,6-trimethylphenyl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 417179
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(cc(cc1C)C)C)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCc1c(C)cc(cc1C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-10-16(2)20(17(3)11-15)6-9-24-22(27)19-12-21(26)25(14-19)13-18-4-7-23-8-5-18/h4-5,7-8,10-11,19H,6,9,12-14H2,1-3H3,(H,24,27)
• InChIKey: CTNRLEQNFWFOPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-4-ylmethyl)-N-[2-(2,4,6-trimethylphenyl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-4-ylmethyl)-N-[2-(2,4,6-trimethylphenyl)ethyl]pyrrolidine-3-carboxamide
• 别名: N-(2-mesitylethyl)-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.664765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3900476
• LogD (pH = 7.4): 2.4980319
• Log P: 2.4996514
• 摩尔折射率: 106.9063 cm^3
• 极化性: 40.732258 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.22
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6