3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 747602
• 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)CCOC)(CC(=O)N1C2CC(C1)CCC2)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CC2CC1CCC2)c1ccccc1OC
• InChI: InChI=1S/C23H30N2O5/c1-29-11-10-24-20(26)13-23(22(24)28,18-8-3-4-9-19(18)30-2)14-21(27)25-15-16-6-5-7-17(25)12-16/h3-4,8-9,16-17H,5-7,10-15H2,1-2H3
• InChIKey: SPJZOEYKXXLECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(6-azabicyclo[3.2.1]oct-6-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.503405
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.26924
• LogD (pH = 7.4): 1.2692405
• Log P: 1.2692405
• 摩尔折射率: 110.8905 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.34
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5