3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 423714
• 分子式: C25H27ClN2O5
• 平均质量: 470.94528
• 单一同位素质量: 470.16084965
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1Cc2c(CC1)c(Cl)ccc2)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCc2c(C1)cccc2Cl)c1cccc(c1)OC
• InChI: InChI=1S/C25H27ClN2O5/c1-32-12-11-28-23(30)15-25(24(28)31,18-6-4-7-19(13-18)33-2)14-22(29)27-10-9-20-17(16-27)5-3-8-21(20)26/h3-8,13H,9-12,14-16H2,1-2H3
• InChIKey: PQZYJZKRKSMGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.585173
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.391505
• LogD (pH = 7.4): 2.391505
• Log P: 2.391505
• 摩尔折射率: 124.4643 cm^3
• 极化性: 48.166073 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: 2.86
• LOG S: -4.69
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5