2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-ethyl-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 352170
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCO)CC)c1ccccc1)CCc1ncccc1
• Canonical SMILES: OCCN(C(=O)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1)CC
• InChI: InChI=1S/C23H27N3O4/c1-2-25(14-15-27)20(28)16-23(18-8-4-3-5-9-18)17-21(29)26(22(23)30)13-11-19-10-6-7-12-24-19/h3-10,12,27H,2,11,13-17H2,1H3
• InChIKey: BKFCZXBCJSMKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-ethyl-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-ethyl-N-(2-hydroxyethyl)acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-N-ethyl-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6758049
• LogD (pH = 7.4): 0.71915287
• Log P: 0.71973675
• 摩尔折射率: 111.9044 cm^3
• 极化性: 43.51211 Å^3
• 极化表面积: 90.81 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -4.31
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 8