2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide

• ChemBase编号: 371721
• 分子式: C26H26N2O3S
• 平均质量: 446.56124
• 单一同位素质量: 446.1664137
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCc1ccccc1)C)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N(CCc1ccccc1)C)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C26H26N2O3S/c1-27(15-14-20-9-4-2-5-10-20)23(29)17-26(21-11-6-3-7-12-21)18-24(30)28(25(26)31)19-22-13-8-16-32-22/h2-13,16H,14-15,17-19H2,1H3
• InChIKey: WDOGAWSGPVIXHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
• 别名: 2-[2,5-dioxo-3-phenyl-1-(2-thienylmethyl)-3-pyrrolidinyl]-N-methyl-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.559696
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8782341
• LogD (pH = 7.4): 3.8782344
• Log P: 3.8782344
• 摩尔折射率: 125.1007 cm^3
• 极化性: 48.339413 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -6.01
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 8