2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

• ChemBase编号: 409359
• 分子式: C25H30ClN3O4
• 平均质量: 471.9764
• 单一同位素质量: 471.19248414
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(CC(c1ccccc1)O)C)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(CC(c1ccccc1)O)C)c1ccccc1Cl)C
• InChI: InChI=1S/C25H30ClN3O4/c1-27(2)13-14-29-23(32)16-25(24(29)33,19-11-7-8-12-20(19)26)15-22(31)28(3)17-21(30)18-9-5-4-6-10-18/h4-12,21,30H,13-17H2,1-3H3
• InChIKey: XDQASTSPSADWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide
• 别名: 2-{3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxo-3-pyrrolidinyl}-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.093163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9508013
• LogD (pH = 7.4): 0.79605466
• Log P: 1.9445728
• 摩尔折射率: 127.6296 cm^3
• 极化性: 49.647465 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.88
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 8