N-cyclohexyl-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(prop-2-yn-1-yl)propanamide

• ChemBase编号: 414722
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)N(C2CCCCC2)CC#C)CCC1=O
• Canonical SMILES: C#CCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)OC)C1CCCCC1
• InChI: InChI=1S/C25H34N2O4/c1-4-16-27(20-8-6-5-7-9-20)24(29)13-15-25(14-12-23(28)26-25)18-19-10-11-21(30-2)22(17-19)31-3/h1,10-11,17,20H,5-9,12-16,18H2,2-3H3,(H,26,28)
• InChIKey: VKGSDGYEZZBODA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(prop-2-yn-1-yl)propanamide
• IUPAC传统名: N-cyclohexyl-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(prop-2-yn-1-yl)propanamide
• 别名: N-cyclohexyl-3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-2-propyn-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.192766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.773138
• LogD (pH = 7.4): 2.7731385
• Log P: 2.7731385
• 摩尔折射率: 119.8607 cm^3
• 极化性: 46.536636 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -2.63
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8