N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 437331
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(C)C)C)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C)C(C)C
• InChI: InChI=1S/C23H27N3O3/c1-16(2)25(4)20(27)12-23(19-10-6-5-8-17(19)3)13-21(28)26(22(23)29)15-18-9-7-11-24-14-18/h5-11,14,16H,12-13,15H2,1-4H3
• InChIKey: YTLRNPQJXXGRKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
• 别名: N-isopropyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9495721
• LogD (pH = 7.4): 2.0203485
• Log P: 2.0213506
• 摩尔折射率: 110.8949 cm^3
• 极化性: 42.80142 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.35
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5