2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 508765
• 分子式: C23H29ClN2O3
• 平均质量: 416.94096
• 单一同位素质量: 416.18667048
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CC(=C)C)CC)c1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl)CC(=C)C
• InChI: InChI=1S/C23H29ClN2O3/c1-4-25(15-16(2)3)20(27)13-23(18-11-7-8-12-19(18)24)14-21(28)26(22(23)29)17-9-5-6-10-17/h7-8,11-12,17H,2,4-6,9-10,13-15H2,1,3H3
• InChIKey: URTLZGTVKCWJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]-N-ethyl-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.53019
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5179107
• LogD (pH = 7.4): 3.517911
• Log P: 3.517911
• 摩尔折射率: 113.6419 cm^3
• 极化性: 44.300938 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.86
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6