2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase编号: 339880
• 分子式: C26H37N3O5
• 平均质量: 471.58908
• 单一同位素质量: 471.2733213
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CCCN1CCOCC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N(CCCN2CCOCC2)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C26H37N3O5/c1-27(11-6-12-28-13-15-34-16-14-28)23(30)18-26(20-7-5-10-22(17-20)33-2)19-24(31)29(25(26)32)21-8-3-4-9-21/h5,7,10,17,21H,3-4,6,8-9,11-16,18-19H2,1-2H3
• InChIKey: UZRVKAAZMHLWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.575115
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.21949215
• LogD (pH = 7.4): 1.1408243
• Log P: 1.2848799
• 摩尔折射率: 129.066 cm^3
• 极化性: 50.3764 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.81
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8