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

• ChemBase编号: 586903
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1C2CC(C1)CC2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N(C1=O)CCN(C)C)CC(=O)N1CC2CC1CC2
• InChI: InChI=1S/C23H31N3O4/c1-24(2)9-10-25-20(27)13-23(22(25)29,17-5-4-6-19(12-17)30-3)14-21(28)26-15-16-7-8-18(26)11-16/h4-6,12,16,18H,7-11,13-15H2,1-3H3
• InChIKey: NJODJHOBJUASDC-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-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(2-azabicyclo[2.2.1]hept-2-yl)-2-oxoethyl]-1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.59387
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0050824
• LogD (pH = 7.4): -0.25822622
• Log P: 0.89029187
• 摩尔折射率: 113.2651 cm^3
• 极化性: 44.1537 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.4
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5