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

• ChemBase编号: 353283
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(C(C1CC1)C1CC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N(C(C2CC2)C2CC2)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C26H34N2O4/c1-27(24(17-11-12-17)18-13-14-18)22(29)15-26(20-9-5-6-10-21(20)32-2)16-23(30)28(25(26)31)19-7-3-4-8-19/h5-6,9-10,17-19,24H,3-4,7-8,11-16H2,1-2H3
• InChIKey: XQRIPULTOLXNRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(dicyclopropylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(dicyclopropylmethyl)-N-methylacetamide
• 别名: 2-[1-cyclopentyl-3-(2-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(dicyclopropylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.493382
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0456967
• LogD (pH = 7.4): 3.0456977
• Log P: 3.0456977
• 摩尔折射率: 120.6612 cm^3
• 极化性: 47.416237 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 3.52
• LOG S: -5.0
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7