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

• ChemBase编号: 401832
• 分子式: C26H36N2O5
• 平均质量: 456.57444
• 单一同位素质量: 456.26242226
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1C2CC(C1)(CC(C2)(C)C)C)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CC2(CC1CC(C2)(C)C)C)c1ccccc1OC
• InChI: InChI=1S/C26H36N2O5/c1-24(2)12-18-13-25(3,16-24)17-28(18)22(30)15-26(19-8-6-7-9-20(19)33-5)14-21(29)27(23(26)31)10-11-32-4/h6-9,18H,10-17H2,1-5H3
• InChIKey: NUKXGTDOPHDWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethyl)pyrrolidine-2,5-dione
• 别名: 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)ethyl]-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): 2.2343068
• LogD (pH = 7.4): 2.2343075
• Log P: 2.2343075
• 摩尔折射率: 124.3123 cm^3
• 极化性: 48.847645 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: 3.35
• LOG S: -4.14
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5