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

• ChemBase编号: 535536
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1C2CC(C1)CC2)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CC2CC1CC2)c1ccccc1OC
• InChI: InChI=1S/C23H30N2O5/c1-29-11-5-10-24-20(26)13-23(22(24)28,18-6-3-4-7-19(18)30-2)14-21(27)25-15-16-8-9-17(25)12-16/h3-4,6-7,16-17H,5,8-15H2,1-2H3
• InChIKey: NIZIOPRDQRILRO-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-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(2-azabicyclo[2.2.1]hept-2-yl)-2-oxoethyl]-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.52222
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.88463134
• LogD (pH = 7.4): 0.8846316
• Log P: 0.8846316
• 摩尔折射率: 111.1549 cm^3
• 极化性: 43.338894 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.55
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6