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

• ChemBase编号: 370797
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(C1CCCCC1)CC#C)c1ccccc1
• Canonical SMILES: C#CCN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C29H33N3O4/c1-2-17-31(24-13-7-4-8-14-24)26(33)20-29(23-11-5-3-6-12-23)21-27(34)32(28(29)35)18-10-19-36-25-15-9-16-30-22-25/h1,3,5-6,9,11-12,15-16,22,24H,4,7-8,10,13-14,17-21H2
• InChIKey: SQLOHNDVGMGXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: N-cyclohexyl-2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-(prop-2-yn-1-yl)acetamide
• 别名: N-cyclohexyl-2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-2-propyn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 18.60708
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6715782
• LogD (pH = 7.4): 2.7404635
• Log P: 2.741436
• 摩尔折射率: 136.0857 cm^3
• 极化性: 52.78681 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.86
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 11