N-[2-(adamantan-1-yl)ethyl]-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 449872
• 分子式: C26H33FN2O3
• 平均质量: 440.5502232
• 单一同位素质量: 440.24752115
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CCC12CC3CC(C2)CC(C1)C3)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(CCC23CC4CC(C3)CC(C2)C4)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C26H33FN2O3/c1-28(7-6-25-12-17-8-18(13-25)10-19(9-17)14-25)22(30)15-26(16-23(31)29(2)24(26)32)20-4-3-5-21(27)11-20/h3-5,11,17-19H,6-10,12-16H2,1-2H3
• InChIKey: KNEVWWNDAVKKLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(adamantan-1-yl)ethyl]-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-[2-(adamantan-1-yl)ethyl]-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-[2-(1-adamantyl)ethyl]-2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.6342
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0849981
• LogD (pH = 7.4): 3.0849981
• Log P: 3.0849981
• 摩尔折射率: 119.3865 cm^3
• 极化性: 46.409367 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.8
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6