3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 370264
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1C2CC(C1)CC2)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CC2CC1CC2)c1ccccc1
• InChI: InChI=1S/C22H28N2O4/c1-28-11-5-10-23-19(25)13-22(21(23)27,17-6-3-2-4-7-17)14-20(26)24-15-16-8-9-18(24)12-16/h2-4,6-7,16,18H,5,8-15H2,1H3
• InChIKey: YZYSMQFUUQQECP-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)-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
• 别名: 3-[2-(2-azabicyclo[2.2.1]hept-2-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.607101
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0423026
• LogD (pH = 7.4): 1.0423028
• Log P: 1.0423028
• 摩尔折射率: 104.6917 cm^3
• 极化性: 40.80416 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.79
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6