2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(methylsulfanyl)ethyl]acetamide

• ChemBase编号: 637403
• 分子式: C21H28N2O4S
• 平均质量: 404.52302
• 单一同位素质量: 404.17697839
• SMILES: C1(=O)N(C(=O)CC1(CC(=O)NCCSC)c1ccc(cc1)OC)C1CCCC1
• Canonical SMILES: CSCCNC(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H28N2O4S/c1-27-17-9-7-15(8-10-17)21(13-18(24)22-11-12-28-2)14-19(25)23(20(21)26)16-5-3-4-6-16/h7-10,16H,3-6,11-14H2,1-2H3,(H,22,24)
• InChIKey: QYUIULCHVPWHPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(methylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(methylsulfanyl)ethyl]acetamide
• 别名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[2-(methylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.552558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9934691
• LogD (pH = 7.4): 1.9934691
• Log P: 1.9934691
• 摩尔折射率: 109.3362 cm^3
• 极化性: 42.73702 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.57
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6