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

• ChemBase编号: 347656
• 分子式: C26H26N2O4S
• 平均质量: 462.56064
• 单一同位素质量: 462.16132832
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccccc1)CCO)c1ccccc1)Cc1sccc1
• Canonical SMILES: OCCN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H26N2O4S/c29-14-13-27(18-20-8-3-1-4-9-20)23(30)16-26(21-10-5-2-6-11-21)17-24(31)28(25(26)32)19-22-12-7-15-33-22/h1-12,15,29H,13-14,16-19H2
• InChIKey: OKAAOPQPHFRYNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.899471
• LogD (pH = 7.4): 2.899471
• Log P: 2.899471
• 摩尔折射率: 126.638 cm^3
• 极化性: 48.966793 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.54
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 9