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

• ChemBase编号: 343684
• 分子式: C25H33ClN2O4
• 平均质量: 460.99352
• 单一同位素质量: 460.21288523
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CCC1OCCCC1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C25H33ClN2O4/c1-27(14-13-19-10-6-7-15-32-19)22(29)16-25(20-11-4-5-12-21(20)26)17-23(30)28(24(25)31)18-8-2-3-9-18/h4-5,11-12,18-19H,2-3,6-10,13-17H2,1H3
• InChIKey: MAUMFARQXDLDJR-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-(oxan-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(oxan-2-yl)ethyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)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): 3.1096094
• LogD (pH = 7.4): 3.1096094
• Log P: 3.1096094
• 摩尔折射率: 123.1697 cm^3
• 极化性: 48.210472 Å^3
• 极化表面积: 66.92 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: 4.11
• LOG S: -5.7
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7