2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide

• ChemBase编号: 397463
• 分子式: C28H34N2O6
• 平均质量: 494.57936
• 单一同位素质量: 494.24168682
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1cc(c(cc1)OC)OC)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N(Cc2ccc(c(c2)OC)OC)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H34N2O6/c1-29(18-19-12-13-23(35-3)24(14-19)36-4)25(31)16-28(20-8-7-11-22(15-20)34-2)17-26(32)30(27(28)33)21-9-5-6-10-21/h7-8,11-15,21H,5-6,9-10,16-18H2,1-4H3
• InChIKey: WEIGVPDMVVGNOL-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-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
• 别名: 2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(3,4-dimethoxybenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.57511
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8339067
• LogD (pH = 7.4): 2.8339067
• Log P: 2.8339067
• 摩尔折射率: 134.646 cm^3
• 极化性: 52.462868 Å^3
• 极化表面积: 85.38 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: 3.18
• LOG S: -4.67
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 6