2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-(dicyclopropylmethyl)-N-methylacetamide

• ChemBase编号: 322463
• 分子式: C25H31ClN2O3
• 平均质量: 442.97824
• 单一同位素质量: 442.20232054
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(C(C1CC1)C1CC1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(N(C(C1CC1)C1CC1)C)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C25H31ClN2O3/c1-27(23(16-10-11-16)17-12-13-17)21(29)14-25(19-8-4-5-9-20(19)26)15-22(30)28(24(25)31)18-6-2-3-7-18/h4-5,8-9,16-18,23H,2-3,6-7,10-15H2,1H3
• InChIKey: MLXJMSZMPCOLOB-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-(dicyclopropylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-(dicyclopropylmethyl)-N-methylacetamide
• 别名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]-N-(dicyclopropylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.530197
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8074129
• LogD (pH = 7.4): 3.8074136
• Log P: 3.8074136
• 摩尔折射率: 119.0028 cm^3
• 极化性: 46.775383 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: 4.32
• LOG S: -5.49
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7