N-cyclohexyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 521355
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C1CCCCC1)C)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N(C1CCCCC1)C)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C26H31N3O3/c1-19-8-6-7-11-22(19)26(16-23(30)28(2)21-9-4-3-5-10-21)17-24(31)29(25(26)32)18-20-12-14-27-15-13-20/h6-8,11-15,21H,3-5,9-10,16-18H2,1-2H3
• InChIKey: GJQOPQURBFEEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-cyclohexyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide
• 别名: N-cyclohexyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(4-pyridinylmethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.55811
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9377878
• LogD (pH = 7.4): 3.0456212
• Log P: 3.047238
• 摩尔折射率: 122.7417 cm^3
• 极化性: 47.59612 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: 3.39
• LOG S: -4.21
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6