N-benzyl-2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 334325
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1ccccc1)C)c1c(C)cccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C26H30N2O3/c1-19-10-6-9-15-22(19)26(16-23(29)27(2)18-20-11-4-3-5-12-20)17-24(30)28(25(26)31)21-13-7-8-14-21/h3-6,9-12,15,21H,7-8,13-14,16-18H2,1-2H3
• InChIKey: ALEXEJQBVBUTSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.569592
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8203418
• LogD (pH = 7.4): 3.8203418
• Log P: 3.8203418
• 摩尔折射率: 120.2976 cm^3
• 极化性: 46.654305 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.18
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6