3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 592844
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C2CC(C1)CC2)c1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C1CC(C(=O)N1CCc1ccccn1)(CC(=O)N1CC2CC1CC2)c1ccccc1
• InChI: InChI=1S/C25H27N3O3/c29-22-15-25(19-6-2-1-3-7-19,16-23(30)28-17-18-9-10-21(28)14-18)24(31)27(22)13-11-20-8-4-5-12-26-20/h1-8,12,18,21H,9-11,13-17H2
• InChIKey: OGWJMUACOGBEPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-[2-(2-azabicyclo[2.2.1]hept-2-yl)-2-oxoethyl]-3-phenyl-1-[2-(2-pyridinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.604528
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8106719
• LogD (pH = 7.4): 1.8540201
• Log P: 1.8546039
• 摩尔折射率: 115.4157 cm^3
• 极化性: 45.10836 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -5.03
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6