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

• ChemBase编号: 433873
• 分子式: C25H28ClN3O3
• 平均质量: 453.96112
• 单一同位素质量: 453.18191945
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CCc1ncccc1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl)CCc1ccccn1
• InChI: InChI=1S/C25H28ClN3O3/c1-28(15-13-18-8-6-7-14-27-18)22(30)16-25(20-11-4-5-12-21(20)26)17-23(31)29(24(25)32)19-9-2-3-10-19/h4-8,11-12,14,19H,2-3,9-10,13,15-17H2,1H3
• InChIKey: FKHDBXZOQMZRNL-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-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.530203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.967804
• LogD (pH = 7.4): 3.0111928
• Log P: 3.0117774
• 摩尔折射率: 122.0815 cm^3
• 极化性: 47.717087 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: 3.19
• LOG S: -5.86
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7