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

• ChemBase编号: 322240
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC(C)C)C)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: CC(CN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C)C)C
• InChI: InChI=1S/C24H29N3O3/c1-17(2)15-26(4)21(28)12-24(20-10-6-5-8-18(20)3)13-22(29)27(23(24)30)16-19-9-7-11-25-14-19/h5-11,14,17H,12-13,15-16H2,1-4H3
• InChIKey: CACFPOHHTJTQFU-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-(2-methylpropyl)acetamide
• IUPAC传统名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(2-methylpropyl)acetamide
• 别名: N-isobutyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.557661
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4204922
• LogD (pH = 7.4): 2.4912686
• Log P: 2.4922707
• 摩尔折射率: 115.4717 cm^3
• 极化性: 44.64196 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.66
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6