methyl 2-{2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamido}acetate

• ChemBase编号: 372206
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CC(=O)OC)C)c1c(C)cccc1
• Canonical SMILES: COC(=O)CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C)C
• InChI: InChI=1S/C22H28N2O5/c1-15-8-4-7-11-17(15)22(12-18(25)23(2)14-20(27)29-3)13-19(26)24(21(22)28)16-9-5-6-10-16/h4,7-8,11,16H,5-6,9-10,12-14H2,1-3H3
• InChIKey: VRDKAKQVKIFZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamido}acetate
• IUPAC传统名: methyl 2-{2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamido}acetate
• 别名: methyl N-{[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 18.56959
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7197461
• LogD (pH = 7.4): 1.7197461
• Log P: 1.7197461
• 摩尔折射率: 106.5387 cm^3
• 极化性: 41.551483 Å^3
• 极化表面积: 83.99 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.96
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6