2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-(2-methoxyethyl)-N-(propan-2-yl)acetamide

• ChemBase编号: 397430
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(C(C)C)CCOC)c1ccccc1
• Canonical SMILES: COCCN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)C(C)C
• InChI: InChI=1S/C26H33N3O5/c1-20(2)28(14-16-33-3)23(30)17-26(21-9-5-4-6-10-21)18-24(31)29(25(26)32)13-8-15-34-22-11-7-12-27-19-22/h4-7,9-12,19-20H,8,13-18H2,1-3H3
• InChIKey: VEBUGWYEZNNAEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-(2-methoxyethyl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-isopropyl-N-(2-methoxyethyl)acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-isopropyl-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.607098
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.370632
• LogD (pH = 7.4): 1.4395175
• Log P: 1.4404899
• 摩尔折射率: 127.7022 cm^3
• 极化性: 49.793167 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.92
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 10