N-cyclohexyl-2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 430503
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(C1CCCCC1)CC#C)c1cc(OC)ccc1
• Canonical SMILES: C#CCN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)OC)C1CCCCC1
• InChI: InChI=1S/C27H34N2O4/c1-3-16-28(21-11-5-4-6-12-21)24(30)18-27(20-10-9-15-23(17-20)33-2)19-25(31)29(26(27)32)22-13-7-8-14-22/h1,9-10,15,17,21-22H,4-8,11-14,16,18-19H2,2H3
• InChIKey: ZRWKYVXSQODQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: N-cyclohexyl-2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide
• 别名: N-cyclohexyl-2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-2-propyn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 18.575087
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4521294
• LogD (pH = 7.4): 3.4521296
• Log P: 3.4521296
• 摩尔折射率: 125.7014 cm^3
• 极化性: 48.88597 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: 4.43
• LOG S: -5.75
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7