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

• ChemBase编号: 373732
• 分子式: C23H28N2O4S
• 平均质量: 428.54442
• 单一同位素质量: 428.17697839
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(C)C)CCOC)c1ccccc1)Cc1sccc1
• Canonical SMILES: COCCN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1)C(C)C
• InChI: InChI=1S/C23H28N2O4S/c1-17(2)24(11-12-29-3)20(26)14-23(18-8-5-4-6-9-18)15-21(27)25(22(23)28)16-19-10-7-13-30-19/h4-10,13,17H,11-12,14-16H2,1-3H3
• InChIKey: HEFMFFKLJAVZLN-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-(2-methoxyethyl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-isopropyl-N-(2-methoxyethyl)acetamide
• 别名: 2-[2,5-dioxo-3-phenyl-1-(2-thienylmethyl)-3-pyrrolidinyl]-N-isopropyl-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.559683
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5915072
• LogD (pH = 7.4): 2.5915074
• Log P: 2.5915074
• 摩尔折射率: 115.944 cm^3
• 极化性: 44.98603 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 3.31
• LOG S: -3.33
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7